3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid

C30H42N2O2 — CID 145192572

IUPAC3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid
SMILESCCCN(CCC(C)C)CC(C)Cn1c(C)c(C)c2cc(Cc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C30H42N2O2/c1-7-14-31(15-13-21(2)3)19-22(4)20-32-24(6)23(5)28-18-26(11-12-29(28)32)16-25-9-8-10-27(17-25)30(33)34/h8-12,17-18,21-22H,7,13-16,19-20H2,1-6H3,(H,33,34)
InChIKeyWNKKAPGVHXKSNN-UHFFFAOYSA-N
MW462.68 g/mol
LogP6.94
Rot. Bonds12

About 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid

3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid (PubChem CID 145192572) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid
PubChem CID145192572
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid
SMILESCCCN(CCC(C)C)CC(C)Cn1c(C)c(C)c2cc(Cc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C30H42N2O2/c1-7-14-31(15-13-21(2)3)19-22(4)20-32-24(6)23(5)28-18-26(11-12-29(28)32)16-25-9-8-10-27(17-25)30(33)34/h8-12,17-18,21-22H,7,13-16,19-20H2,1-6H3,(H,33,34)
InChIKeyWNKKAPGVHXKSNN-UHFFFAOYSA-N
XLogP6.94
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 56.94
H-Bond Donors ≤ 51
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 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid (CID 145192572) is 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid is CCCN(CCC(C)C)CC(C)Cn1c(C)c(C)c2cc(Cc3cccc(C(=O)O)c3)ccc21.
What is the InChIKey of 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid?
The InChIKey is WNKKAPGVHXKSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-7-14-31(15-13-21(2)3)19-22(4)20-32-24(6)23(5)28-18-26(11-12-29(28)32)16-25-9-8-10-27(17-25)30(33)34/h8-12,17-18,21-22H,7,13-16,19-20H2,1-6H3,(H,33,34).
What are the key properties of 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid?
3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid has a molecular weight of 462.68 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-dimethyl-1-[2-methyl-3-[3-methylbutyl(propyl)amino]propyl]indol-5-yl]methyl]benzoic acid is sourced from PubChem (CID 145192572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).