bis(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

C87H77FN10O11 — CID 162030765

IUPACbis(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
SMILESCOc1ccc(Cn2ccc3cc(/C=C/C(=O)ON)ccc32)cc1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccc(F)cc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)c1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C19H18N2O3.C18H15FN2O2.C18H16N2O2.2C16H14N2O2/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;19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15;2*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;1-12H,13,19H2;2*1-10H,11,17H2/b9-5+;8-4+;9-7+;;
InChIKeyYVZMWPXEQROLJM-PACQALDMSA-N
MW1457.63 g/mol
LogP14.95
Rot. Bonds19

About bis(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

bis(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 (PubChem CID 162030765) has the molecular formula C87H77FN10O11 and a molecular weight of 1457.63 g/mol. Its IUPAC name is bis(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.

Molecular Properties

Compound Namebis(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
PubChem CID162030765
Molecular FormulaC87H77FN10O11
Molecular Weight1457.63 g/mol
Exact Mass1456.58
IUPAC Namebis(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
SMILESCOc1ccc(Cn2ccc3cc(/C=C/C(=O)ON)ccc32)cc1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccc(F)cc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)c1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C19H18N2O3.C18H15FN2O2.C18H16N2O2.2C16H14N2O2/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;19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15;2*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;1-12H,13,19H2;2*1-10H,11,17H2/b9-5+;8-4+;9-7+;;
InChIKeyYVZMWPXEQROLJM-PACQALDMSA-N
XLogP14.95
TPSA295.48 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.63
LogP ≤ 514.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze bis(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(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?
The IUPAC name of bis(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 (CID 162030765) is bis(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.
What is the SMILES notation for bis(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?
The canonical SMILES for bis(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 is COc1ccc(Cn2ccc3cc(/C=C/C(=O)ON)ccc32)cc1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccc(F)cc2)c1.NOC(=O)/C=C/c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)c1ccc2c(ccn2Cc2ccccc2)c1.NOC(=O)c1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of bis(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?
The InChIKey is YVZMWPXEQROLJM-PACQALDMSA-N. The full InChI is InChI=1S/C19H18N2O3.C18H15FN2O2.C18H16N2O2.2C16H14N2O2/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;19-22-18(21)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15;2*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;1-12H,13,19H2;2*1-10H,11,17H2/b9-5+;8-4+;9-7+;;.
What are the key properties of bis(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?
bis(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 has a molecular weight of 1457.63 g/mol, XLogP of 14.95, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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 is sourced from PubChem (CID 162030765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).