N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

C25H22ClN5O3S — CID 134815465

IUPACN-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc4nc(N)[nH]c4c3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H22ClN5O3S/c1-13-7-14(2)9-17(8-13)35(33,34)23-18-11-16(26)4-6-19(18)29-22(23)24(32)28-12-15-3-5-20-21(10-15)31-25(27)30-20/h3-11,29H,12H2,1-2H3,(H,28,32)(H3,27,30,31)
InChIKeyRGNVZYZZLBELDH-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.66
Rot. Bonds5

About N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (PubChem CID 134815465) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
PubChem CID134815465
Molecular FormulaC25H22ClN5O3S
Molecular Weight508.00 g/mol
Exact Mass507.11
IUPAC NameN-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc4nc(N)[nH]c4c3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H22ClN5O3S/c1-13-7-14(2)9-17(8-13)35(33,34)23-18-11-16(26)4-6-19(18)29-22(23)24(32)28-12-15-3-5-20-21(10-15)31-25(27)30-20/h3-11,29H,12H2,1-2H3,(H,28,32)(H3,27,30,31)
InChIKeyRGNVZYZZLBELDH-UHFFFAOYSA-N
XLogP4.66
TPSA133.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (CID 134815465) is N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc4nc(N)[nH]c4c3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The InChIKey is RGNVZYZZLBELDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c1-13-7-14(2)9-17(8-13)35(33,34)23-18-11-16(26)4-6-19(18)29-22(23)24(32)28-12-15-3-5-20-21(10-15)31-25(27)30-20/h3-11,29H,12H2,1-2H3,(H,28,32)(H3,27,30,31).
What are the key properties of N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide has a molecular weight of 508.00 g/mol, XLogP of 4.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3H-benzimidazol-5-yl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 134815465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).