amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate

C107H95FN14O15 — CID 157107502

About amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate

amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate (PubChem CID 157107502) has the molecular formula C107H95FN14O15 and a molecular weight of 1836.02 g/mol. Its IUPAC name is amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate
• PubChem CID: 157107502
• Molecular Formula: C107H95FN14O15
• Molecular Weight: 1836.02 g/mol
• Exact Mass: 1834.71
• IUPAC Name: amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate
• SMILES: COc1ccc(Cn2ccc3cc(/C=C/C(=O)ON)ccc32)cc1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccc(F)cc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccc(N)cc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccc([N+](=O)[O-])cc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)c1ccc2c(ccn2Cc2ccccc2)c1
• InChI: InChI=1S/C19H18N2O3.C18H15FN2O2.C18H15N3O4.C18H17N3O2.C18H16N2O2.C16H14N2O2/c1-23-17-6-2-15(3-7-17)13-21-11-10-16-12-14(4-8-18(16)21)5-9-19(22)24-20;19-16-5-1-14(2-6-16)12-21-10-9-15-11-13(3-7-17(15)21)4-8-18(22)23-20;19-25-18(22)8-4-13-3-7-17-15(11-13)9-10-20(17)12-14-1-5-16(6-2-14)21(23)24;19-16-5-1-14(2-6-16)12-21-10-9-15-11-13(3-7-17(15)21)4-8-18(22)23-20;19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15;17-20-16(19)14-6-7-15-13(10-14)8-9-18(15)11-12-4-2-1-3-5-12/h2-12H,13,20H2,1H3;1-11H,12,20H2;1-11H,12,19H2;1-11H,12,19-20H2;1-12H,13,19H2;1-10H,11,17H2/b9-5+;3*8-4+;9-7+
• InChIKey: AGLTVEWVIKWIOW-ATYUMODMSA-N
• XLogP: 17.96
• TPSA: 421.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1836.02
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate?

The IUPAC name of amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate (CID 157107502) is amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate.

What is the SMILES notation for amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate?

The canonical SMILES for amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate is COc1ccc(Cn2ccc3cc(/C=C/C(=O)ON)ccc32)cc1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccc(F)cc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccc(N)cc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccc([N+](=O)[O-])cc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)c1ccc2c(ccn2Cc2ccccc2)c1.

What is the InChIKey of amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate?

The InChIKey is AGLTVEWVIKWIOW-ATYUMODMSA-N. The full InChI is InChI=1S/C19H18N2O3.C18H15FN2O2.C18H15N3O4.C18H17N3O2.C18H16N2O2.C16H14N2O2/c1-23-17-6-2-15(3-7-17)13-21-11-10-16-12-14(4-8-18(16)21)5-9-19(22)24-20;19-16-5-1-14(2-6-16)12-21-10-9-15-11-13(3-7-17(15)21)4-8-18(22)23-20;19-25-18(22)8-4-13-3-7-17-15(11-13)9-10-20(17)12-14-1-5-16(6-2-14)21(23)24;19-16-5-1-14(2-6-16)12-21-10-9-15-11-13(3-7-17(15)21)4-8-18(22)23-20;19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15;17-20-16(19)14-6-7-15-13(10-14)8-9-18(15)11-12-4-2-1-3-5-12/h2-12H,13,20H2,1H3;1-11H,12,20H2;1-11H,12,19H2;1-11H,12,19-20H2;1-12H,13,19H2;1-10H,11,17H2/b9-5+;3*8-4+;9-7+;.

What are the key properties of amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate?

amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate has a molecular weight of 1836.02 g/mol, XLogP of 17.96, 25 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for amino (E)-3-[1-[(4-aminophenyl)methyl]indol-5-yl]prop-2-enoate;amino 1-benzylindole-5-carboxylate;amino (E)-3-(1-benzylindol-5-yl)prop-2-enoate;amino (E)-3-[1-[(4-fluorophenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-5-yl]prop-2-enoate;amino (E)-3-[1-[(4-nitrophenyl)methyl]indol-5-yl]prop-2-enoate is sourced from PubChem (CID 157107502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).