N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide

C24H29N3OS — CID 170108839

IUPACN-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCCC(S)(NCc2ccccc2)C1
InChIInChI=1S/C24H29N3OS/c1-2-27(23(28)22-15-19-11-6-7-13-21(19)26-22)20-12-8-14-24(29,16-20)25-17-18-9-4-3-5-10-18/h3-7,9-11,13,15,20,25-26,29H,2,8,12,14,16-17H2,1H3/t20-,24?/m0/s1
InChIKeyZWBPTDZWYXKOTG-QHELBMECSA-N
MW407.58 g/mol
LogP4.99
Rot. Bonds6

About N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide

N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide (PubChem CID 170108839) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide
PubChem CID170108839
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC NameN-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide
SMILESCCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCCC(S)(NCc2ccccc2)C1
InChIInChI=1S/C24H29N3OS/c1-2-27(23(28)22-15-19-11-6-7-13-21(19)26-22)20-12-8-14-24(29,16-20)25-17-18-9-4-3-5-10-18/h3-7,9-11,13,15,20,25-26,29H,2,8,12,14,16-17H2,1H3/t20-,24?/m0/s1
InChIKeyZWBPTDZWYXKOTG-QHELBMECSA-N
XLogP4.99
TPSA48.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-3-(1-benzofuran-2-ylmethylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 170109158
N-[3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171015
N-[(3R)-3-(benzylamino)cyclohexyl]-N-ethyl-1H-indole-2-carboxamide;N-[(3R)-3-[benzyl(methyl)amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 161347630
N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023
N-[(5S)-5-(benzylamino)oxan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 135171025
N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide
CID 170111487
N-[(1R,5S)-5-(benzylamino)-1-bicyclo[3.1.0]hexanyl]-N-ethyl-1H-indole-2-carboxamide
CID 170238085
N-ethyl-N-[(1S,3R)-3-[[4-(methyldiazenyl)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 170113162
N-ethyl-N-[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]-1H-indole-2-carboxamide
CID 155076755
N-[(1S,3R)-3-[(4-amino-3-methylphenyl)methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 135171020
tert-butyl N-[(1R,3S)-3-[ethyl(1H-indole-2-carbonyl)amino]cyclohexyl]carbamate
CID 135170778
N-ethyl-N-[3-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135170971

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide (CID 170108839) is N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide is CCN(C(=O)c1cc2ccccc2[nH]1)[C@H]1CCCC(S)(NCc2ccccc2)C1.
What is the InChIKey of N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
The InChIKey is ZWBPTDZWYXKOTG-QHELBMECSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-2-27(23(28)22-15-19-11-6-7-13-21(19)26-22)20-12-8-14-24(29,16-20)25-17-18-9-4-3-5-10-18/h3-7,9-11,13,15,20,25-26,29H,2,8,12,14,16-17H2,1H3/t20-,24?/m0/s1.
What are the key properties of N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide?
N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-(benzylamino)-3-sulfanylcyclohexyl]-N-ethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 170108839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).