1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide

C189H168N20O23S2 — CID 158987650

About 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide

1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide (PubChem CID 158987650) has the molecular formula C189H168N20O23S2 and a molecular weight of 3151.67 g/mol. Its IUPAC name is 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide
• PubChem CID: 158987650
• Molecular Formula: C189H168N20O23S2
• Molecular Weight: 3151.67 g/mol
• Exact Mass: 3149.20
• IUPAC Name: 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide
• SMILES: CSc1ccc(-c2ccc(Cn3ccc4cc(C(=O)N[C@@H](C)c5ccc([N+](=O)[O-])cc5)ccc43)cc2)cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(CN)c3)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(N)c3)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3CO)cc2)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C35H33N3O5.C31H28N4O3.C31H27N3O5S.C31H27N3O4.C31H27N3O3S.C30H26N4O3/c1-23(25-13-16-29(17-14-25)38(41)42)36-33(39)28-15-18-32-27(21-28)19-20-37(32)22-24-9-11-26(12-10-24)30-7-5-6-8-31(30)34(40)43-35(2,3)4;1-21(24-9-12-29(13-10-24)35(37)38)33-31(36)28-11-14-30-27(18-28)15-16-34(30)20-22-5-7-25(8-6-22)26-4-2-3-23(17-26)19-32;1-21(23-7-12-28(13-8-23)34(36)37)32-31(35)27-11-16-30-26(19-27)17-18-33(30)20-22-3-5-24(6-4-22)25-9-14-29(15-10-25)40(2,38)39;1-21(23-10-13-28(14-11-23)34(37)38)32-31(36)26-12-15-30-25(18-26)16-17-33(30)19-22-6-8-24(9-7-22)29-5-3-2-4-27(29)20-35;1-21(23-7-12-28(13-8-23)34(36)37)32-31(35)27-11-16-30-26(19-27)17-18-33(30)20-22-3-5-24(6-4-22)25-9-14-29(38-2)15-10-25;1-20(22-9-12-28(13-10-22)34(36)37)32-30(35)26-11-14-29-25(17-26)15-16-33(29)19-21-5-7-23(8-6-21)24-3-2-4-27(31)18-24/h5-21,23H,22H2,1-4H3,(H,36,39);2-18,21H,19-20,32H2,1H3,(H,33,36);3-19,21H,20H2,1-2H3,(H,32,35);2-18,21,35H,19-20H2,1H3,(H,32,36);3-19,21H,20H2,1-2H3,(H,32,35);2-18,20H,19,31H2,1H3,(H,32,35)/t23-;4*21-;20-/m000000/s1
• InChIKey: JPTQMVIGVLNBSE-XMGBRMODSA-N
• XLogP: 40.15
• TPSA: 595.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 47
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3151.67
LogP ≤ 5	40.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide?

The IUPAC name of 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide (CID 158987650) is 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide.

What is the SMILES notation for 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide?

The canonical SMILES for 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide is CSc1ccc(-c2ccc(Cn3ccc4cc(C(=O)N[C@@H](C)c5ccc([N+](=O)[O-])cc5)ccc43)cc2)cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(CN)c3)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(N)c3)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccc([N+](=O)[O-])cc1.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3CO)cc2)c1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide?

The InChIKey is JPTQMVIGVLNBSE-XMGBRMODSA-N. The full InChI is InChI=1S/C35H33N3O5.C31H28N4O3.C31H27N3O5S.C31H27N3O4.C31H27N3O3S.C30H26N4O3/c1-23(25-13-16-29(17-14-25)38(41)42)36-33(39)28-15-18-32-27(21-28)19-20-37(32)22-24-9-11-26(12-10-24)30-7-5-6-8-31(30)34(40)43-35(2,3)4;1-21(24-9-12-29(13-10-24)35(37)38)33-31(36)28-11-14-30-27(18-28)15-16-34(30)20-22-5-7-25(8-6-22)26-4-2-3-23(17-26)19-32;1-21(23-7-12-28(13-8-23)34(36)37)32-31(35)27-11-16-30-26(19-27)17-18-33(30)20-22-3-5-24(6-4-22)25-9-14-29(15-10-25)40(2,38)39;1-21(23-10-13-28(14-11-23)34(37)38)32-31(36)26-12-15-30-25(18-26)16-17-33(30)19-22-6-8-24(9-7-22)29-5-3-2-4-27(29)20-35;1-21(23-7-12-28(13-8-23)34(36)37)32-31(35)27-11-16-30-26(19-27)17-18-33(30)20-22-3-5-24(6-4-22)25-9-14-29(38-2)15-10-25;1-20(22-9-12-28(13-10-22)34(36)37)32-30(35)26-11-14-29-25(17-26)15-16-33(29)19-21-5-7-23(8-6-21)24-3-2-4-27(31)18-24/h5-21,23H,22H2,1-4H3,(H,36,39);2-18,21H,19-20,32H2,1H3,(H,33,36);3-19,21H,20H2,1-2H3,(H,32,35);2-18,21,35H,19-20H2,1H3,(H,32,36);3-19,21H,20H2,1-2H3,(H,32,35);2-18,20H,19,31H2,1H3,(H,32,35)/t23-;4*21-;20-/m000000/s1.

What are the key properties of 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide?

1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide has a molecular weight of 3151.67 g/mol, XLogP of 40.15, 47 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(3-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfanylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide;1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide is sourced from PubChem (CID 158987650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).