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

C36H36N2O4 — CID 71075567

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)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)cc3)cc12
InChIInChI=1S/C36H36N2O4/c1-22(2)42-30-17-14-27(15-18-30)24(4)37-35(39)29-16-19-34-33(20-29)23(3)25(5)38(34)21-26-10-12-28(13-11-26)31-8-6-7-9-32(31)36(40)41/h6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41)/t24-/m0/s1
InChIKeyHDXXVUNXHRYZMZ-DEOSSOPVSA-N
MW560.69 g/mol
LogP7.95
Rot. Bonds9

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

2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71075567) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71075567
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)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)cc3)cc12
InChIInChI=1S/C36H36N2O4/c1-22(2)42-30-17-14-27(15-18-30)24(4)37-35(39)29-16-19-34-33(20-29)23(3)25(5)38(34)21-26-10-12-28(13-11-26)31-8-6-7-9-32(31)36(40)41/h6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41)/t24-/m0/s1
InChIKeyHDXXVUNXHRYZMZ-DEOSSOPVSA-N
XLogP7.95
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71075567) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)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)cc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HDXXVUNXHRYZMZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-22(2)42-30-17-14-27(15-18-30)24(4)37-35(39)29-16-19-34-33(20-29)23(3)25(5)38(34)21-26-10-12-28(13-11-26)31-8-6-7-9-32(31)36(40)41/h6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41)/t24-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 560.69 g/mol, XLogP of 7.95, 9 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-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71075567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).