2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C37H38N2O4 — CID 71074875

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)(C)C)cc3)cc12
InChIInChI=1S/C37H38N2O4/c1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-32(31)36(41)42)34-20-17-29(21-33(23)34)35(40)38-24(2)27-15-18-30(19-16-27)43-37(4,5)6/h7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42)/t24-/m0/s1
InChIKeyRERJUQORLQTXGB-DEOSSOPVSA-N
MW574.72 g/mol
LogP8.34
Rot. Bonds8

About 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074875) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074875
Molecular FormulaC37H38N2O4
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)(C)C)cc3)cc12
InChIInChI=1S/C37H38N2O4/c1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-32(31)36(41)42)34-20-17-29(21-33(23)34)35(40)38-24(2)27-15-18-30(19-16-27)43-37(4,5)6/h7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42)/t24-/m0/s1
InChIKeyRERJUQORLQTXGB-DEOSSOPVSA-N
XLogP8.34
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

Cep-6331
CID 9823787
YL48YW74QQ
CID 13074411
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
PPAR|A modulator-1
CID 71075641
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
3-(3-Hydroxypropyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971433

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074875) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)(C)C)cc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is RERJUQORLQTXGB-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-32(31)36(41)42)34-20-17-29(21-33(23)34)35(40)38-24(2)27-15-18-30(19-16-27)43-37(4,5)6/h7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42)/t24-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 574.72 g/mol, XLogP of 8.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).