4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid

C23H20N2O3 — CID 155525802

IUPAC4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2c3ccccc3ccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20N2O3/c1-14(15-7-9-17(10-8-15)23(27)28)24-22(26)21-13-19-18-6-4-3-5-16(18)11-12-20(19)25(21)2/h3-14H,1-2H3,(H,24,26)(H,27,28)/t14-/m1/s1
InChIKeyONNXAVGAFQARAO-CQSZACIVSA-N
MW372.42 g/mol
LogP4.52
Rot. Bonds4

About 4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid

4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155525802) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID155525802
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc2c3ccccc3ccc2n1C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20N2O3/c1-14(15-7-9-17(10-8-15)23(27)28)24-22(26)21-13-19-18-6-4-3-5-16(18)11-12-20(19)25(21)2/h3-14H,1-2H3,(H,24,26)(H,27,28)/t14-/m1/s1
InChIKeyONNXAVGAFQARAO-CQSZACIVSA-N
XLogP4.52
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid (CID 155525802) is 4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid is C[C@@H](NC(=O)c1cc2c3ccccc3ccc2n1C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is ONNXAVGAFQARAO-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-14(15-7-9-17(10-8-15)23(27)28)24-22(26)21-13-19-18-6-4-3-5-16(18)11-12-20(19)25(21)2/h3-14H,1-2H3,(H,24,26)(H,27,28)/t14-/m1/s1.
What are the key properties of 4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 372.42 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(3-methylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155525802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).