(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide

C13H16N6OS — CID 56864747

IUPAC(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide
SMILESCn1nnnc1SCCNC(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C13H16N6OS/c1-19-13(16-17-18-19)21-7-6-14-12(20)11-8-9-4-2-3-5-10(9)15-11/h2-5,11,15H,6-8H2,1H3,(H,14,20)/t11-/m0/s1
InChIKeyBEWQKLUGMSZMML-NSHDSACASA-N
MW304.38 g/mol
LogP0.46
Rot. Bonds5

About (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide

(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 56864747) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID56864747
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide
SMILESCn1nnnc1SCCNC(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C13H16N6OS/c1-19-13(16-17-18-19)21-7-6-14-12(20)11-8-9-4-2-3-5-10(9)15-11/h2-5,11,15H,6-8H2,1H3,(H,14,20)/t11-/m0/s1
InChIKeyBEWQKLUGMSZMML-NSHDSACASA-N
XLogP0.46
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide (CID 56864747) is (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide is Cn1nnnc1SCCNC(=O)[C@@H]1Cc2ccccc2N1.
What is the InChIKey of (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is BEWQKLUGMSZMML-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N6OS/c1-19-13(16-17-18-19)21-7-6-14-12(20)11-8-9-4-2-3-5-10(9)15-11/h2-5,11,15H,6-8H2,1H3,(H,14,20)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide?
(2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 304.38 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 56864747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).