4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid

C32H34N6O4 — CID 59339565

IUPAC4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid
SMILESCc1c(Cc2nn[nH]n2)c2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc2n1CCCC(=O)O
InChIInChI=1S/C32H34N6O4/c1-22-26(21-29-34-36-37-35-29)31-27(12-7-13-28(31)38(22)19-8-14-30(39)40)33-32(41)24-15-17-25(18-16-24)42-20-6-5-11-23-9-3-2-4-10-23/h2-4,7,9-10,12-13,15-18H,5-6,8,11,14,19-21H2,1H3,(H,33,41)(H,39,40)(H,34,35,36,37)
InChIKeyCXQGAJMTXGDDOC-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.57
Rot. Bonds14

About 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid

4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid (PubChem CID 59339565) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid
PubChem CID59339565
Molecular FormulaC32H34N6O4
Molecular Weight566.66 g/mol
Exact Mass566.26
IUPAC Name4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid
SMILESCc1c(Cc2nn[nH]n2)c2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc2n1CCCC(=O)O
InChIInChI=1S/C32H34N6O4/c1-22-26(21-29-34-36-37-35-29)31-27(12-7-13-28(31)38(22)19-8-14-30(39)40)33-32(41)24-15-17-25(18-16-24)42-20-6-5-11-23-9-3-2-4-10-23/h2-4,7,9-10,12-13,15-18H,5-6,8,11,14,19-21H2,1H3,(H,33,41)(H,39,40)(H,34,35,36,37)
InChIKeyCXQGAJMTXGDDOC-UHFFFAOYSA-N
XLogP5.57
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide
CID 143283184
4-[8-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 11398820
N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
CID 15087141
4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 23124619
4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide
CID 19387973
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124693
2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid
CID 68691923
N-methyl-2-[[4-(2-phenylethoxy)benzoyl]amino]benzamide
CID 17354045
4-[4-[(2-ethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22680833
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid
CID 15106504

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid?
The IUPAC name of 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid (CID 59339565) is 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid is Cc1c(Cc2nn[nH]n2)c2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc2n1CCCC(=O)O.
What is the InChIKey of 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid?
The InChIKey is CXQGAJMTXGDDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4/c1-22-26(21-29-34-36-37-35-29)31-27(12-7-13-28(31)38(22)19-8-14-30(39)40)33-32(41)24-15-17-25(18-16-24)42-20-6-5-11-23-9-3-2-4-10-23/h2-4,7,9-10,12-13,15-18H,5-6,8,11,14,19-21H2,1H3,(H,33,41)(H,39,40)(H,34,35,36,37).
What are the key properties of 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid?
4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid has a molecular weight of 566.66 g/mol, XLogP of 5.57, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid is sourced from PubChem (CID 59339565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).