N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide

C18H18N2OS — CID 9470319

IUPACN-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H18N2OS/c21-18(17-12-15-8-4-5-9-16(15)20-17)19-10-11-22-13-14-6-2-1-3-7-14/h1-9,12,20H,10-11,13H2,(H,19,21)
InChIKeyKUXBDMPBKKRKGN-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.83
Rot. Bonds6

About N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide

N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide (PubChem CID 9470319) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide
PubChem CID9470319
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H18N2OS/c21-18(17-12-15-8-4-5-9-16(15)20-17)19-10-11-22-13-14-6-2-1-3-7-14/h1-9,12,20H,10-11,13H2,(H,19,21)
InChIKeyKUXBDMPBKKRKGN-UHFFFAOYSA-N
XLogP3.83
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 71921555
N-(2-pyridin-3-ylethyl)-1H-indole-2-carboxamide
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N'-(2-phenylethyl)-1H-indole-2-carbohydrazide
CID 155552578
N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide
CID 70883569
N-[3-(4-fluorophenyl)sulfanylpropyl]-1H-indole-2-carboxamide
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N-[2-[(4-chlorobenzoyl)amino]ethyl]-1H-indole-2-carboxamide
CID 34999950
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CID 103758030

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide (CID 9470319) is N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide is O=C(NCCSCc1ccccc1)c1cc2ccccc2[nH]1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide?
The InChIKey is KUXBDMPBKKRKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c21-18(17-12-15-8-4-5-9-16(15)20-17)19-10-11-22-13-14-6-2-1-3-7-14/h1-9,12,20H,10-11,13H2,(H,19,21).
What are the key properties of N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide?
N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 9470319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).