N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide

C31H32N6O3 — CID 143283184

IUPACN-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide
SMILESO=CCCCn1cc(Cc2nn[nH]n2)c2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIInChI=1S/C31H32N6O3/c38-19-6-5-18-37-22-25(21-29-33-35-36-34-29)30-27(12-8-13-28(30)37)32-31(39)24-14-16-26(17-15-24)40-20-7-4-11-23-9-2-1-3-10-23/h1-3,8-10,12-17,19,22H,4-7,11,18,20-21H2,(H,32,39)(H,33,34,35,36)
InChIKeyBQUAKAVIIMUFNP-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.38
Rot. Bonds14

About N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide

N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide (PubChem CID 143283184) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide.

Molecular Properties

Compound NameN-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide
PubChem CID143283184
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC NameN-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide
SMILESO=CCCCn1cc(Cc2nn[nH]n2)c2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIInChI=1S/C31H32N6O3/c38-19-6-5-18-37-22-25(21-29-33-35-36-34-29)30-27(12-8-13-28(30)37)32-31(39)24-14-16-26(17-15-24)40-20-7-4-11-23-9-2-1-3-10-23/h1-3,8-10,12-17,19,22H,4-7,11,18,20-21H2,(H,32,39)(H,33,34,35,36)
InChIKeyBQUAKAVIIMUFNP-UHFFFAOYSA-N
XLogP5.38
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid
CID 59339565
2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid
CID 68691923
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-[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
N-methyl-2-[[4-(2-phenylethoxy)benzoyl]amino]benzamide
CID 17354045
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
4-(4-phenylbutoxy)benzamide
CID 11963163
4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
CID 173480006
N-[2-(3-phenylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17131462
4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 23124632

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide?
The IUPAC name of N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide (CID 143283184) is N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide.
What is the SMILES notation for N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide?
The canonical SMILES for N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide is O=CCCCn1cc(Cc2nn[nH]n2)c2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21.
What is the InChIKey of N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide?
The InChIKey is BQUAKAVIIMUFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c38-19-6-5-18-37-22-25(21-29-33-35-36-34-29)30-27(12-8-13-28(30)37)32-31(39)24-14-16-26(17-15-24)40-20-7-4-11-23-9-2-1-3-10-23/h1-3,8-10,12-17,19,22H,4-7,11,18,20-21H2,(H,32,39)(H,33,34,35,36).
What are the key properties of N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide?
N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide has a molecular weight of 536.64 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide is sourced from PubChem (CID 143283184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).