ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C65H58N6O11 — CID 157487889

IUPACethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](C)c4ccc([N+](=O)[O-])cc4)ccc32)cc1.CO.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H29N3O5.C31H25N3O5.CH4O/c1-3-41-33(38)25-10-8-24(9-11-25)30-7-5-4-6-28(30)21-35-19-18-26-20-27(14-17-31(26)35)32(37)34-22(2)23-12-15-29(16-13-23)36(39)40;1-20(21-10-13-27(14-11-21)34(38)39)32-30(35)25-12-15-29-24(18-25)16-17-33(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37;1-2/h4-20,22H,3,21H2,1-2H3,(H,34,37);2-18,20H,19H2,1H3,(H,32,35)(H,36,37);2H,1H3/t22-;20-;/m00./s1
InChIKeyBWXVBFACOMCVDO-NWUFSMPCSA-N
MW1099.21 g/mol
LogP12.99
Rot. Bonds17

About ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 157487889) has the molecular formula C65H58N6O11 and a molecular weight of 1099.21 g/mol. Its IUPAC name is ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Nameethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID157487889
Molecular FormulaC65H58N6O11
Molecular Weight1099.21 g/mol
Exact Mass1098.42
IUPAC Nameethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](C)c4ccc([N+](=O)[O-])cc4)ccc32)cc1.CO.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H29N3O5.C31H25N3O5.CH4O/c1-3-41-33(38)25-10-8-24(9-11-25)30-7-5-4-6-28(30)21-35-19-18-26-20-27(14-17-31(26)35)32(37)34-22(2)23-12-15-29(16-13-23)36(39)40;1-20(21-10-13-27(14-11-21)34(38)39)32-30(35)25-12-15-29-24(18-25)16-17-33(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37;1-2/h4-20,22H,3,21H2,1-2H3,(H,34,37);2-18,20H,19H2,1H3,(H,32,35)(H,36,37);2H,1H3/t22-;20-;/m00./s1
InChIKeyBWXVBFACOMCVDO-NWUFSMPCSA-N
XLogP12.99
TPSA238.17 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.21
LogP ≤ 512.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 53239854
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 46846227
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
(S)-4'-((5-((1-(4-nitrophenyl)ethyl)carbamoyl)-1H-indol-1-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid
CID 50919249
2-[4-[[2,3-Dimethyl-5-[(2-nitrophenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 51049637
(S)-4'-((2,3-dimethyl-5-((1-(p-tolyl)ethyl)carbamoyl)-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53481932
(S)-4'-((5-((1-(3-isopropylphenyl)-2-phenylethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53481933
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074698
4'-((2,3-dimethyl-5-(3-nitrobenzylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074714

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 157487889) is ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is CCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](C)c4ccc([N+](=O)[O-])cc4)ccc32)cc1.CO.C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccc(C(=O)O)cc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BWXVBFACOMCVDO-NWUFSMPCSA-N. The full InChI is InChI=1S/C33H29N3O5.C31H25N3O5.CH4O/c1-3-41-33(38)25-10-8-24(9-11-25)30-7-5-4-6-28(30)21-35-19-18-26-20-27(14-17-31(26)35)32(37)34-22(2)23-12-15-29(16-13-23)36(39)40;1-20(21-10-13-27(14-11-21)34(38)39)32-30(35)25-12-15-29-24(18-25)16-17-33(29)19-26-4-2-3-5-28(26)22-6-8-23(9-7-22)31(36)37;1-2/h4-20,22H,3,21H2,1-2H3,(H,34,37);2-18,20H,19H2,1H3,(H,32,35)(H,36,37);2H,1H3/t22-;20-;/m00./s1.
What are the key properties of ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 1099.21 g/mol, XLogP of 12.99, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate;methanol;4-[2-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 157487889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).