methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate

C18H15FN4O4S — CID 118715765

IUPACmethyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)c3c(C)[nH]c4ccc(F)cc34)cc2[nH]1
InChIInChI=1S/C18H15FN4O4S/c1-9-16(12-7-10(19)3-5-13(12)20-9)28(25,26)11-4-6-14-15(8-11)22-17(21-14)23-18(24)27-2/h3-8,20H,1-2H3,(H2,21,22,23,24)
InChIKeyKXOJARYTRLFHBC-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.50
Rot. Bonds3

About methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 118715765) has the molecular formula C18H15FN4O4S and a molecular weight of 402.41 g/mol. Its IUPAC name is methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID118715765
Molecular FormulaC18H15FN4O4S
Molecular Weight402.41 g/mol
Exact Mass402.08
IUPAC Namemethyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)c3c(C)[nH]c4ccc(F)cc34)cc2[nH]1
InChIInChI=1S/C18H15FN4O4S/c1-9-16(12-7-10(19)3-5-13(12)20-9)28(25,26)11-4-6-14-15(8-11)22-17(21-14)23-18(24)27-2/h3-8,20H,1-2H3,(H2,21,22,23,24)
InChIKeyKXOJARYTRLFHBC-UHFFFAOYSA-N
XLogP3.50
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate (CID 118715765) is methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(S(=O)(=O)c3c(C)[nH]c4ccc(F)cc34)cc2[nH]1.
What is the InChIKey of methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is KXOJARYTRLFHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O4S/c1-9-16(12-7-10(19)3-5-13(12)20-9)28(25,26)11-4-6-14-15(8-11)22-17(21-14)23-18(24)27-2/h3-8,20H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 402.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfonyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 118715765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).