2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C32H27N3O5 — CID 44591978

IUPAC2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C32H27N3O5/c36-30(25-11-5-7-13-27(25)34-31(37)28-19-23-10-4-6-12-26(23)33-28)35-29(32(38)39)18-21-14-16-24(17-15-21)40-20-22-8-2-1-3-9-22/h1-17,19,29,33H,18,20H2,(H,34,37)(H,35,36)(H,38,39)
InChIKeyLSVQRPZKIHNTEO-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.42
Rot. Bonds10

About 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 44591978) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID44591978
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C32H27N3O5/c36-30(25-11-5-7-13-27(25)34-31(37)28-19-23-10-4-6-12-26(23)33-28)35-29(32(38)39)18-21-14-16-24(17-15-21)40-20-22-8-2-1-3-9-22/h1-17,19,29,33H,18,20H2,(H,34,37)(H,35,36)(H,38,39)
InChIKeyLSVQRPZKIHNTEO-UHFFFAOYSA-N
XLogP5.42
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 44591978) is 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(Nc1ccccc1C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is LSVQRPZKIHNTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5/c36-30(25-11-5-7-13-27(25)34-31(37)28-19-23-10-4-6-12-26(23)33-28)35-29(32(38)39)18-21-14-16-24(17-15-21)40-20-22-8-2-1-3-9-22/h1-17,19,29,33H,18,20H2,(H,34,37)(H,35,36)(H,38,39).
What are the key properties of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 533.58 g/mol, XLogP of 5.42, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 44591978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).