amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid

C75H67N7O10 — CID 157069159

IUPACamino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid
SMILESCOc1ccc(Cn2ccc3cccc(/C=C/C(=O)ON)c32)cc1.NOC(=O)/C=C/C(=O)Cc1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)/C=C/c1cccc2c(Cc3ccccc3)c[nH]c12.O=C(O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C20H18N2O3.C19H18N2O3.C18H16N2O2.C18H15NO2/c21-25-20(24)9-7-18(23)13-16-6-8-19-17(12-16)10-11-22(19)14-15-4-2-1-3-5-15;1-23-17-8-5-14(6-9-17)13-21-12-11-16-4-2-3-15(19(16)21)7-10-18(22)24-20;19-22-17(21)10-9-14-7-4-8-16-15(12-20-18(14)16)11-13-5-2-1-3-6-13;20-18(21)9-7-14-6-8-17-16(12-14)10-11-19(17)13-15-4-2-1-3-5-15/h1-12H,13-14,21H2;2-12H,13,20H2,1H3;1-10,12,20H,11,19H2;1-12H,13H2,(H,20,21)/b9-7+;10-7+;10-9+;9-7+
InChIKeyACFKLDRNHHAZER-LICMQEFWSA-N
MW1226.40 g/mol
LogP12.88
Rot. Bonds19

About amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid

amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid (PubChem CID 157069159) has the molecular formula C75H67N7O10 and a molecular weight of 1226.40 g/mol. Its IUPAC name is amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Nameamino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid
PubChem CID157069159
Molecular FormulaC75H67N7O10
Molecular Weight1226.40 g/mol
Exact Mass1225.49
IUPAC Nameamino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid
SMILESCOc1ccc(Cn2ccc3cccc(/C=C/C(=O)ON)c32)cc1.NOC(=O)/C=C/C(=O)Cc1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)/C=C/c1cccc2c(Cc3ccccc3)c[nH]c12.O=C(O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C20H18N2O3.C19H18N2O3.C18H16N2O2.C18H15NO2/c21-25-20(24)9-7-18(23)13-16-6-8-19-17(12-16)10-11-22(19)14-15-4-2-1-3-5-15;1-23-17-8-5-14(6-9-17)13-21-12-11-16-4-2-3-15(19(16)21)7-10-18(22)24-20;19-22-17(21)10-9-14-7-4-8-16-15(12-20-18(14)16)11-13-5-2-1-3-6-13;20-18(21)9-7-14-6-8-17-16(12-14)10-11-19(17)13-15-4-2-1-3-5-15/h1-12H,13-14,21H2;2-12H,13,20H2,1H3;1-10,12,20H,11,19H2;1-12H,13H2,(H,20,21)/b9-7+;10-7+;10-9+;9-7+
InChIKeyACFKLDRNHHAZER-LICMQEFWSA-N
XLogP12.88
TPSA251.14 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.40
LogP ≤ 512.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid?
The IUPAC name of amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid (CID 157069159) is amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid.
What is the SMILES notation for amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid?
The canonical SMILES for amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid is COc1ccc(Cn2ccc3cccc(/C=C/C(=O)ON)c32)cc1.NOC(=O)/C=C/C(=O)Cc1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)/C=C/c1cccc2c(Cc3ccccc3)c[nH]c12.O=C(O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid?
The InChIKey is ACFKLDRNHHAZER-LICMQEFWSA-N. The full InChI is InChI=1S/C20H18N2O3.C19H18N2O3.C18H16N2O2.C18H15NO2/c21-25-20(24)9-7-18(23)13-16-6-8-19-17(12-16)10-11-22(19)14-15-4-2-1-3-5-15;1-23-17-8-5-14(6-9-17)13-21-12-11-16-4-2-3-15(19(16)21)7-10-18(22)24-20;19-22-17(21)10-9-14-7-4-8-16-15(12-20-18(14)16)11-13-5-2-1-3-6-13;20-18(21)9-7-14-6-8-17-16(12-14)10-11-19(17)13-15-4-2-1-3-5-15/h1-12H,13-14,21H2;2-12H,13,20H2,1H3;1-10,12,20H,11,19H2;1-12H,13H2,(H,20,21)/b9-7+;10-7+;10-9+;9-7+.
What are the key properties of amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid?
amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid has a molecular weight of 1226.40 g/mol, XLogP of 12.88, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for amino (E)-5-(1-benzylindol-5-yl)-4-oxopent-2-enoate;amino (E)-3-(3-benzyl-1H-indol-7-yl)prop-2-enoate;amino (E)-3-[1-[(4-methoxyphenyl)methyl]indol-7-yl]prop-2-enoate;(E)-3-(1-benzylindol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 157069159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).