2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid

C31H27N5O5 — CID 70063968

IUPAC2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3ccc(OC(=O)N(CC(=O)O)c4cccc5cccnc45)cc23)cc1
InChIInChI=1S/C31H27N5O5/c1-18-28(26(37)14-9-19-7-10-21(11-8-19)30(32)33)23-16-22(12-13-24(23)35-18)41-31(40)36(17-27(38)39)25-6-2-4-20-5-3-15-34-29(20)25/h2-8,10-13,15-16,35H,9,14,17H2,1H3,(H3,32,33)(H,38,39)
InChIKeyWOKOWGTVTRBZQW-UHFFFAOYSA-N
MW549.59 g/mol
LogP5.21
Rot. Bonds9

About 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid

2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid (PubChem CID 70063968) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid
PubChem CID70063968
Molecular FormulaC31H27N5O5
Molecular Weight549.59 g/mol
Exact Mass549.20
IUPAC Name2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3ccc(OC(=O)N(CC(=O)O)c4cccc5cccnc45)cc23)cc1
InChIInChI=1S/C31H27N5O5/c1-18-28(26(37)14-9-19-7-10-21(11-8-19)30(32)33)23-16-22(12-13-24(23)35-18)41-31(40)36(17-27(38)39)25-6-2-4-20-5-3-15-34-29(20)25/h2-8,10-13,15-16,35H,9,14,17H2,1H3,(H3,32,33)(H,38,39)
InChIKeyWOKOWGTVTRBZQW-UHFFFAOYSA-N
XLogP5.21
TPSA162.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid?
The IUPAC name of 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid (CID 70063968) is 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid.
What is the SMILES notation for 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid?
The canonical SMILES for 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid is [H]/N=C(\N)c1ccc(CCC(=O)c2c(C)[nH]c3ccc(OC(=O)N(CC(=O)O)c4cccc5cccnc45)cc23)cc1.
What is the InChIKey of 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid?
The InChIKey is WOKOWGTVTRBZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5/c1-18-28(26(37)14-9-19-7-10-21(11-8-19)30(32)33)23-16-22(12-13-24(23)35-18)41-31(40)36(17-27(38)39)25-6-2-4-20-5-3-15-34-29(20)25/h2-8,10-13,15-16,35H,9,14,17H2,1H3,(H3,32,33)(H,38,39).
What are the key properties of 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid?
2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid has a molecular weight of 549.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-5-yl]oxycarbonyl-quinolin-8-ylamino]acetic acid is sourced from PubChem (CID 70063968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).