(2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide

C13H18N2OS — CID 63957351

IUPAC(2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide
SMILESCSCCCNC(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C13H18N2OS/c1-17-8-4-7-14-13(16)12-9-10-5-2-3-6-11(10)15-12/h2-3,5-6,12,15H,4,7-9H2,1H3,(H,14,16)/t12-/m0/s1
InChIKeyMYOCTBPFRPCTPW-LBPRGKRZSA-N
MW250.37 g/mol
LogP1.89
Rot. Bonds5

About (2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide

(2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 63957351) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID63957351
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide
SMILESCSCCCNC(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C13H18N2OS/c1-17-8-4-7-14-13(16)12-9-10-5-2-3-6-11(10)15-12/h2-3,5-6,12,15H,4,7-9H2,1H3,(H,14,16)/t12-/m0/s1
InChIKeyMYOCTBPFRPCTPW-LBPRGKRZSA-N
XLogP1.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.89
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

(2S)-N-pentyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148939
N-(4-hydroxybutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 106842127
N-(3-methoxypropyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76892809
(2S)-N-(3-ethoxypropyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61148271
N-pent-4-enyl-2,3-dihydro-1H-indole-2-carboxamide
CID 114264870
3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
CID 61157648
N-[4-[methyl(propan-2-yl)amino]butyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76929615
methyl 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoate;hydrochloride
CID 67874407
N-[2-[ethyl(methyl)amino]ethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76947537
(2S)-N-(2-ethylsulfinylethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 113494764
(2S)-N-(2,3-dimethylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 64599096
(2S)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 61147921

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of (2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide (CID 63957351) is (2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for (2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide is CSCCCNC(=O)[C@@H]1Cc2ccccc2N1.
What is the InChIKey of (2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is MYOCTBPFRPCTPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-17-8-4-7-14-13(16)12-9-10-5-2-3-6-11(10)15-12/h2-3,5-6,12,15H,4,7-9H2,1H3,(H,14,16)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide?
(2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 63957351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).