4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid

C24H22N2O3 — CID 155542973

IUPAC4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c2ccccc12
InChIInChI=1S/C24H22N2O3/c1-14-12-21-20(19-7-5-4-6-18(14)19)13-22(26(21)3)23(27)25-15(2)16-8-10-17(11-9-16)24(28)29/h4-13,15H,1-3H3,(H,25,27)(H,28,29)/t15-/m1/s1
InChIKeyMIEPQMIEEUFDJX-OAHLLOKOSA-N
MW386.45 g/mol
LogP4.83
Rot. Bonds4

About 4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid

4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155542973) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID155542973
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c2ccccc12
InChIInChI=1S/C24H22N2O3/c1-14-12-21-20(19-7-5-4-6-18(14)19)13-22(26(21)3)23(27)25-15(2)16-8-10-17(11-9-16)24(28)29/h4-13,15H,1-3H3,(H,25,27)(H,28,29)/t15-/m1/s1
InChIKeyMIEPQMIEEUFDJX-OAHLLOKOSA-N
XLogP4.83
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid (CID 155542973) is 4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid is Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c2ccccc12.
What is the InChIKey of 4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is MIEPQMIEEUFDJX-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-14-12-21-20(19-7-5-4-6-18(14)19)13-22(26(21)3)23(27)25-15(2)16-8-10-17(11-9-16)24(28)29/h4-13,15H,1-3H3,(H,25,27)(H,28,29)/t15-/m1/s1.
What are the key properties of 4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 386.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(3,5-dimethylbenzo[e]indole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155542973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).