2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile

C27H27N5O4S2 — CID 141457391

IUPAC2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1ccc(C(C)(N)c2nc3ccc(C#N)cc3[nH]2)c2ccn(S(=O)(=O)C3(C)C=C(S(C)(=O)=O)C=CC3)c12
InChIInChI=1S/C27H27N5O4S2/c1-17-7-9-21(27(3,29)25-30-22-10-8-18(16-28)14-23(22)31-25)20-11-13-32(24(17)20)38(35,36)26(2)12-5-6-19(15-26)37(4,33)34/h5-11,13-15H,12,29H2,1-4H3,(H,30,31)
InChIKeyQUBSQMLJWUWTHJ-UHFFFAOYSA-N
MW549.68 g/mol
LogP3.74
Rot. Bonds5

About 2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile

2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 141457391) has the molecular formula C27H27N5O4S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID141457391
Molecular FormulaC27H27N5O4S2
Molecular Weight549.68 g/mol
Exact Mass549.15
IUPAC Name2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1ccc(C(C)(N)c2nc3ccc(C#N)cc3[nH]2)c2ccn(S(=O)(=O)C3(C)C=C(S(C)(=O)=O)C=CC3)c12
InChIInChI=1S/C27H27N5O4S2/c1-17-7-9-21(27(3,29)25-30-22-10-8-18(16-28)14-23(22)31-25)20-11-13-32(24(17)20)38(35,36)26(2)12-5-6-19(15-26)37(4,33)34/h5-11,13-15H,12,29H2,1-4H3,(H,30,31)
InChIKeyQUBSQMLJWUWTHJ-UHFFFAOYSA-N
XLogP3.74
TPSA151.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-amino-1-[1-(3-ethyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 141457362
2-[2,2,2-trifluoro-1-methoxy-1-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 141457324
tert-butyl N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindol-4-yl]ethyl]carbamate
CID 141457400
[4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite
CID 126733711
tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 86701446
2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 141457360
N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 141457403
2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazole-5-carbonitrile
CID 79660838
[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite
CID 126733642
2-[[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-ethenylindol-4-yl]methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
CID 141457430
2-[[7-ethenyl-5-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 86701674
3-chloro-4-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 3608077

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile (CID 141457391) is 2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is Cc1ccc(C(C)(N)c2nc3ccc(C#N)cc3[nH]2)c2ccn(S(=O)(=O)C3(C)C=C(S(C)(=O)=O)C=CC3)c12.
What is the InChIKey of 2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is QUBSQMLJWUWTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S2/c1-17-7-9-21(27(3,29)25-30-22-10-8-18(16-28)14-23(22)31-25)20-11-13-32(24(17)20)38(35,36)26(2)12-5-6-19(15-26)37(4,33)34/h5-11,13-15H,12,29H2,1-4H3,(H,30,31).
What are the key properties of 2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile?
2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 549.68 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-[7-methyl-1-(1-methyl-3-methylsulfonylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 141457391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).