2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C39H42N2O3 — CID 53389234

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(C(C)C)c1
InChIInChI=1S/C39H42N2O3/c1-6-7-15-36(31-12-10-11-30(22-31)25(2)3)40-38(42)32-20-21-37-35(23-32)26(4)27(5)41(37)24-28-16-18-29(19-17-28)33-13-8-9-14-34(33)39(43)44/h8-14,16-23,25,36H,6-7,15,24H2,1-5H3,(H,40,42)(H,43,44)/t36-/m0/s1
InChIKeyRDCMWNANKKFTAL-BHVANESWSA-N
MW586.78 g/mol
LogP9.46
Rot. Bonds11

About 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53389234) has the molecular formula C39H42N2O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53389234
Molecular FormulaC39H42N2O3
Molecular Weight586.78 g/mol
Exact Mass586.32
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(C(C)C)c1
InChIInChI=1S/C39H42N2O3/c1-6-7-15-36(31-12-10-11-30(22-31)25(2)3)40-38(42)32-20-21-37-35(23-32)26(4)27(5)41(37)24-28-16-18-29(19-17-28)33-13-8-9-14-34(33)39(43)44/h8-14,16-23,25,36H,6-7,15,24H2,1-5H3,(H,40,42)(H,43,44)/t36-/m0/s1
InChIKeyRDCMWNANKKFTAL-BHVANESWSA-N
XLogP9.46
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 53389234) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is CCCC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(C(C)C)c1.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is RDCMWNANKKFTAL-BHVANESWSA-N. The full InChI is InChI=1S/C39H42N2O3/c1-6-7-15-36(31-12-10-11-30(22-31)25(2)3)40-38(42)32-20-21-37-35(23-32)26(4)27(5)41(37)24-28-16-18-29(19-17-28)33-13-8-9-14-34(33)39(43)44/h8-14,16-23,25,36H,6-7,15,24H2,1-5H3,(H,40,42)(H,43,44)/t36-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 586.78 g/mol, XLogP of 9.46, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)pentyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53389234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).