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

C17H14N4O2S — CID 118715751

IUPACmethyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3c[nH]c4ccccc34)cc2[nH]1
InChIInChI=1S/C17H14N4O2S/c1-23-17(22)21-16-19-13-7-6-10(8-14(13)20-16)24-15-9-18-12-5-3-2-4-11(12)15/h2-9,18H,1H3,(H2,19,20,21,22)
InChIKeyKPQBQHAJJTXPFC-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.37
Rot. Bonds3

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

methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 118715751) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate
PubChem CID118715751
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Namemethyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3c[nH]c4ccccc34)cc2[nH]1
InChIInChI=1S/C17H14N4O2S/c1-23-17(22)21-16-19-13-7-6-10(8-14(13)20-16)24-15-9-18-12-5-3-2-4-11(12)15/h2-9,18H,1H3,(H2,19,20,21,22)
InChIKeyKPQBQHAJJTXPFC-UHFFFAOYSA-N
XLogP4.37
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate (CID 118715751) is methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Sc3c[nH]c4ccccc34)cc2[nH]1.
What is the InChIKey of methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is KPQBQHAJJTXPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-23-17(22)21-16-19-13-7-6-10(8-14(13)20-16)24-15-9-18-12-5-3-2-4-11(12)15/h2-9,18H,1H3,(H2,19,20,21,22).
What are the key properties of methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 338.39 g/mol, XLogP of 4.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(1H-indol-3-ylsulfanyl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 118715751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).