3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide

C30H30FN7O4S — CID 177185335

IUPAC3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(-n3c(-c4c[nH]c5ccc(F)cc45)nc4ccc(S(=O)(=O)NCCN5CCOCC5)cc43)ccc21
InChIInChI=1S/C30H30FN7O4S/c1-35-26-8-4-20(16-28(26)36(2)30(35)39)38-27-17-21(43(40,41)33-9-10-37-11-13-42-14-12-37)5-7-25(27)34-29(38)23-18-32-24-6-3-19(31)15-22(23)24/h3-8,15-18,32-33H,9-14H2,1-2H3
InChIKeySCMJQBJUHWUQFF-UHFFFAOYSA-N
MW603.68 g/mol
LogP3.11
Rot. Bonds7

About 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide (PubChem CID 177185335) has the molecular formula C30H30FN7O4S and a molecular weight of 603.68 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide
PubChem CID177185335
Molecular FormulaC30H30FN7O4S
Molecular Weight603.68 g/mol
Exact Mass603.21
IUPAC Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(-n3c(-c4c[nH]c5ccc(F)cc45)nc4ccc(S(=O)(=O)NCCN5CCOCC5)cc43)ccc21
InChIInChI=1S/C30H30FN7O4S/c1-35-26-8-4-20(16-28(26)36(2)30(35)39)38-27-17-21(43(40,41)33-9-10-37-11-13-42-14-12-37)5-7-25(27)34-29(38)23-18-32-24-6-3-19(31)15-22(23)24/h3-8,15-18,32-33H,9-14H2,1-2H3
InChIKeySCMJQBJUHWUQFF-UHFFFAOYSA-N
XLogP3.11
TPSA119.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide?
The IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide (CID 177185335) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide?
The canonical SMILES for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide is Cn1c(=O)n(C)c2cc(-n3c(-c4c[nH]c5ccc(F)cc45)nc4ccc(S(=O)(=O)NCCN5CCOCC5)cc43)ccc21.
What is the InChIKey of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide?
The InChIKey is SCMJQBJUHWUQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O4S/c1-35-26-8-4-20(16-28(26)36(2)30(35)39)38-27-17-21(43(40,41)33-9-10-37-11-13-42-14-12-37)5-7-25(27)34-29(38)23-18-32-24-6-3-19(31)15-22(23)24/h3-8,15-18,32-33H,9-14H2,1-2H3.
What are the key properties of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide?
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide has a molecular weight of 603.68 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(5-fluoro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 177185335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).