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

C35H36N2O2 — CID 144948632

IUPAC2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(CNCc3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C35H36N2O2/c1-23(2)29-14-9-26(10-15-29)20-36-21-28-13-18-34-33(19-28)24(3)25(4)37(34)22-27-11-16-30(17-12-27)31-7-5-6-8-32(31)35(38)39/h5-19,23,36H,20-22H2,1-4H3,(H,38,39)
InChIKeyWIWDHDCZSSARMB-UHFFFAOYSA-N
MW516.69 g/mol
LogP8.08
Rot. Bonds9

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

2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 144948632) has the molecular formula C35H36N2O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID144948632
Molecular FormulaC35H36N2O2
Molecular Weight516.69 g/mol
Exact Mass516.28
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(CNCc3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C35H36N2O2/c1-23(2)29-14-9-26(10-15-29)20-36-21-28-13-18-34-33(19-28)24(3)25(4)37(34)22-27-11-16-30(17-12-27)31-7-5-6-8-32(31)35(38)39/h5-19,23,36H,20-22H2,1-4H3,(H,38,39)
InChIKeyWIWDHDCZSSARMB-UHFFFAOYSA-N
XLogP8.08
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948543
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2-[4-[[2,3-dimethyl-5-[(1-pyridin-2-ylethylamino)methyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 123872149
2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 71074997
2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 78011156
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(5-propan-2-yl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71109389
2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074888
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074845
2-[4-[[2,3-dimethyl-5-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 54579802
2-[4-[[5-[[(1S)-1-(2-cyanophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71109475
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389239

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 144948632) is 2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(CNCc3ccc(C(C)C)cc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is WIWDHDCZSSARMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O2/c1-23(2)29-14-9-26(10-15-29)20-36-21-28-13-18-34-33(19-28)24(3)25(4)37(34)22-27-11-16-30(17-12-27)31-7-5-6-8-32(31)35(38)39/h5-19,23,36H,20-22H2,1-4H3,(H,38,39).
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 516.69 g/mol, XLogP of 8.08, 9 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-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 144948632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).