4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid

C38H40N2O3 — CID 19024827

IUPAC4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(C)N(Cc2ccccc2)c2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)cc1
InChIInChI=1S/C38H40N2O3/c1-27(2)23-29-18-20-31(21-19-29)28(3)40(25-30-11-5-4-6-12-30)33-14-9-13-32(24-33)38(43)35-26-39(22-10-17-37(41)42)36-16-8-7-15-34(35)36/h4-9,11-16,18-21,24,26-28H,10,17,22-23,25H2,1-3H3,(H,41,42)
InChIKeyDQASTISFUCFYFE-UHFFFAOYSA-N
MW572.75 g/mol
LogP8.70
Rot. Bonds13

About 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid

4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19024827) has the molecular formula C38H40N2O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid
PubChem CID19024827
Molecular FormulaC38H40N2O3
Molecular Weight572.75 g/mol
Exact Mass572.30
IUPAC Name4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid
SMILESCC(C)Cc1ccc(C(C)N(Cc2ccccc2)c2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)cc1
InChIInChI=1S/C38H40N2O3/c1-27(2)23-29-18-20-31(21-19-29)28(3)40(25-30-11-5-4-6-12-30)33-14-9-13-32(24-33)38(43)35-26-39(22-10-17-37(41)42)36-16-8-7-15-34(35)36/h4-9,11-16,18-21,24,26-28H,10,17,22-23,25H2,1-3H3,(H,41,42)
InChIKeyDQASTISFUCFYFE-UHFFFAOYSA-N
XLogP8.70
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024780
4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
CID 19024747
4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024746
ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate
CID 19024845
4-[3-[3-[[cyano-[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 57040532
4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024781
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid
CID 11005386
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
CID 10940186
4-[3-[4-[carboxy-[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 67839955
ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
CID 19024837
4-[3-[4-[5-[4-(2-methylpropyl)phenyl]pent-1-enoxy]benzoyl]indol-1-yl]butanoic acid
CID 67873715
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate
CID 10897067

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid (CID 19024827) is 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid is CC(C)Cc1ccc(C(C)N(Cc2ccccc2)c2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)cc1.
What is the InChIKey of 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is DQASTISFUCFYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O3/c1-27(2)23-29-18-20-31(21-19-29)28(3)40(25-30-11-5-4-6-12-30)33-14-9-13-32(24-33)38(43)35-26-39(22-10-17-37(41)42)36-16-8-7-15-34(35)36/h4-9,11-16,18-21,24,26-28H,10,17,22-23,25H2,1-3H3,(H,41,42).
What are the key properties of 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid?
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 572.75 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19024827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).