2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C27H29N7O — CID 71558320

IUPAC2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc2c(ccn2-c2ccccc2-c2nn[nH]n2)c1
InChIInChI=1S/C27H29N7O/c1-2-3-10-24-28-27(14-6-7-15-27)26(35)34(24)18-19-11-12-22-20(17-19)13-16-33(22)23-9-5-4-8-21(23)25-29-31-32-30-25/h4-5,8-9,11-13,16-17H,2-3,6-7,10,14-15,18H2,1H3,(H,29,30,31,32)
InChIKeyVZMXUMRFRAKPSE-UHFFFAOYSA-N
MW467.58 g/mol
LogP5.05
Rot. Bonds7

About 2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 71558320) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID71558320
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc2c(ccn2-c2ccccc2-c2nn[nH]n2)c1
InChIInChI=1S/C27H29N7O/c1-2-3-10-24-28-27(14-6-7-15-27)26(35)34(24)18-19-11-12-22-20(17-19)13-16-33(22)23-9-5-4-8-21(23)25-29-31-32-30-25/h4-5,8-9,11-13,16-17H,2-3,6-7,10,14-15,18H2,1H3,(H,29,30,31,32)
InChIKeyVZMXUMRFRAKPSE-UHFFFAOYSA-N
XLogP5.05
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-hexyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 71558473
4-[4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-2-yl]butanoic acid
CID 11676932
2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride
CID 171391645
2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 58663241
3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
CID 71131058
3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 174349224
5,5-dimethyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 67903159
2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 142933033
2-butyl-3-[[4-[2-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 145150164
3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
CID 167614228
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea;2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 11263181
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid;2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 70149393

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 71558320) is 2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc2c(ccn2-c2ccccc2-c2nn[nH]n2)c1.
What is the InChIKey of 2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is VZMXUMRFRAKPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-2-3-10-24-28-27(14-6-7-15-27)26(35)34(24)18-19-11-12-22-20(17-19)13-16-33(22)23-9-5-4-8-21(23)25-29-31-32-30-25/h4-5,8-9,11-13,16-17H,2-3,6-7,10,14-15,18H2,1H3,(H,29,30,31,32).
What are the key properties of 2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 467.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]indol-5-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 71558320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).