2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H22N4O4 — CID 44591882

IUPAC2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H22N4O4/c32-25(31-24(27(34)35)14-17-15-28-21-11-5-2-8-18(17)21)19-9-3-6-12-22(19)30-26(33)23-13-16-7-1-4-10-20(16)29-23/h1-13,15,24,28-29H,14H2,(H,30,33)(H,31,32)(H,34,35)
InChIKeyOBDRJPIPOOAEED-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.33
Rot. Bonds7

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

2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 44591882) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID44591882
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H22N4O4/c32-25(31-24(27(34)35)14-17-15-28-21-11-5-2-8-18(17)21)19-9-3-6-12-22(19)30-26(33)23-13-16-7-1-4-10-20(16)29-23/h1-13,15,24,28-29H,14H2,(H,30,33)(H,31,32)(H,34,35)
InChIKeyOBDRJPIPOOAEED-UHFFFAOYSA-N
XLogP4.33
TPSA127.08 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 44591882) is 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(Nc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is OBDRJPIPOOAEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c32-25(31-24(27(34)35)14-17-15-28-21-11-5-2-8-18(17)21)19-9-3-6-12-22(19)30-26(33)23-13-16-7-1-4-10-20(16)29-23/h1-13,15,24,28-29H,14H2,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 466.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 44591882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).