1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid

C29H25N5O2S — CID 18946910

IUPAC1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid
SMILESCCCCn1c(C(c2ccccc2)c2c(-c3nn[nH]n3)sc3ccccc23)c(C(=O)O)c2ccccc21
InChIInChI=1S/C29H25N5O2S/c1-2-3-17-34-21-15-9-7-13-19(21)25(29(35)36)26(34)23(18-11-5-4-6-12-18)24-20-14-8-10-16-22(20)37-27(24)28-30-32-33-31-28/h4-16,23H,2-3,17H2,1H3,(H,35,36)(H,30,31,32,33)
InChIKeyPNVWTCZLPOEOSW-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.71
Rot. Bonds8

About 1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid

1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid (PubChem CID 18946910) has the molecular formula C29H25N5O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is 1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid
PubChem CID18946910
Molecular FormulaC29H25N5O2S
Molecular Weight507.62 g/mol
Exact Mass507.17
IUPAC Name1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid
SMILESCCCCn1c(C(c2ccccc2)c2c(-c3nn[nH]n3)sc3ccccc23)c(C(=O)O)c2ccccc21
InChIInChI=1S/C29H25N5O2S/c1-2-3-17-34-21-15-9-7-13-19(21)25(29(35)36)26(34)23(18-11-5-4-6-12-18)24-20-14-8-10-16-22(20)37-27(24)28-30-32-33-31-28/h4-16,23H,2-3,17H2,1H3,(H,35,36)(H,30,31,32,33)
InChIKeyPNVWTCZLPOEOSW-UHFFFAOYSA-N
XLogP6.71
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]indole-3-carboxylic acid
CID 18946785
1-butyl-2-[(2-cyanoindol-1-yl)-phenylmethyl]indole-3-carboxylic acid
CID 18946972
1-butyl-2-[(2-cyano-1-benzofuran-3-yl)-phenylmethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 18946930
1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid
CID 18946821
(2-methyl-1-undecylindol-3-yl)-phenylmethanone
CID 70525759
2-[3-(2H-tetrazol-5-yl)carbazol-9-yl]hexanamide
CID 91182343
1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
CID 19982347
11-hexyl-[1]benzothiolo[3,2-b]carbazole
CID 71062032
15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242710
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
15-decyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242711
1-butyl-3-[(1-butyl-2-methylindol-3-yl)-pyridin-4-ylmethyl]-2-methylindole
CID 19888216

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid?
The IUPAC name of 1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid (CID 18946910) is 1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid?
The canonical SMILES for 1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid is CCCCn1c(C(c2ccccc2)c2c(-c3nn[nH]n3)sc3ccccc23)c(C(=O)O)c2ccccc21.
What is the InChIKey of 1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid?
The InChIKey is PNVWTCZLPOEOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S/c1-2-3-17-34-21-15-9-7-13-19(21)25(29(35)36)26(34)23(18-11-5-4-6-12-18)24-20-14-8-10-16-22(20)37-27(24)28-30-32-33-31-28/h4-16,23H,2-3,17H2,1H3,(H,35,36)(H,30,31,32,33).
What are the key properties of 1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid?
1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid has a molecular weight of 507.62 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[phenyl-[2-(2H-tetrazol-5-yl)-1-benzothiophen-3-yl]methyl]indole-3-carboxylic acid is sourced from PubChem (CID 18946910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).