2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid

C35H46BrN3O3 — CID 24847441

IUPAC2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=CCCCCCCCCCCCCCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C35H46BrN3O3/c36-27-19-20-32-29(23-27)30(25-38-32)33(18-12-10-8-6-4-2-1-3-5-7-9-11-15-21-40)39-34(35(41)42)22-26-24-37-31-17-14-13-16-28(26)31/h13-14,16-17,19-21,23-25,33-34,37-39H,1-12,15,18,22H2,(H,41,42)
InChIKeyPSJAUUGSUMPHKO-UHFFFAOYSA-N
MW636.68 g/mol
LogP9.40
Rot. Bonds21

About 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 24847441) has the molecular formula C35H46BrN3O3 and a molecular weight of 636.68 g/mol. Its IUPAC name is 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID24847441
Molecular FormulaC35H46BrN3O3
Molecular Weight636.68 g/mol
Exact Mass635.27
IUPAC Name2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=CCCCCCCCCCCCCCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C35H46BrN3O3/c36-27-19-20-32-29(23-27)30(25-38-32)33(18-12-10-8-6-4-2-1-3-5-7-9-11-15-21-40)39-34(35(41)42)22-26-24-37-31-17-14-13-16-28(26)31/h13-14,16-17,19-21,23-25,33-34,37-39H,1-12,15,18,22H2,(H,41,42)
InChIKeyPSJAUUGSUMPHKO-UHFFFAOYSA-N
XLogP9.40
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 24847441) is 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=CCCCCCCCCCCCCCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is PSJAUUGSUMPHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46BrN3O3/c36-27-19-20-32-29(23-27)30(25-38-32)33(18-12-10-8-6-4-2-1-3-5-7-9-11-15-21-40)39-34(35(41)42)22-26-24-37-31-17-14-13-16-28(26)31/h13-14,16-17,19-21,23-25,33-34,37-39H,1-12,15,18,22H2,(H,41,42).
What are the key properties of 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 636.68 g/mol, XLogP of 9.40, 21 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-bromo-1H-indol-3-yl)-16-oxohexadecyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 24847441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).