3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide

C22H26N2O2S — CID 22513671

IUPAC3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide
SMILESCc1ccc(Sc2c(C(=O)NCCCOC(C)C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H26N2O2S/c1-15(2)26-14-6-13-23-22(25)20-21(18-7-4-5-8-19(18)24-20)27-17-11-9-16(3)10-12-17/h4-5,7-12,15,24H,6,13-14H2,1-3H3,(H,23,25)
InChIKeyIKVOWVGDTWZNTA-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.17
Rot. Bonds8

About 3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide

3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide (PubChem CID 22513671) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide
PubChem CID22513671
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide
SMILESCc1ccc(Sc2c(C(=O)NCCCOC(C)C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H26N2O2S/c1-15(2)26-14-6-13-23-22(25)20-21(18-7-4-5-8-19(18)24-20)27-17-11-9-16(3)10-12-17/h4-5,7-12,15,24H,6,13-14H2,1-3H3,(H,23,25)
InChIKeyIKVOWVGDTWZNTA-UHFFFAOYSA-N
XLogP5.17
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfanyl-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 22513661
3-(4-chlorophenyl)sulfanyl-N-propyl-1H-indole-2-carboxamide
CID 6623806
3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid
CID 22423402
4-methyl-N-(3-propan-2-yloxypropyl)benzamide
CID 58973544
3-(4-chlorophenyl)sulfanyl-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 22513700
N-benzyl-6-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513772
N-phenyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 67754049
N-(3-propan-2-yloxypropyl)-1H-indole-4-carboxamide
CID 60865335
2,4-dimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 56920695
N'-[(4-methylphenyl)methyl]-N-(3-propan-2-yloxypropyl)oxamide
CID 3126766
6-oxo-N-(3-propan-2-yloxypropyl)-1H-pyridine-2-carboxamide
CID 107261519
3,5-dimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 54385024

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide (CID 22513671) is 3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide is Cc1ccc(Sc2c(C(=O)NCCCOC(C)C)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide?
The InChIKey is IKVOWVGDTWZNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-15(2)26-14-6-13-23-22(25)20-21(18-7-4-5-8-19(18)24-20)27-17-11-9-16(3)10-12-17/h4-5,7-12,15,24H,6,13-14H2,1-3H3,(H,23,25).
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide?
3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 22513671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).