N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine

C17H24N2OS — CID 136573463

IUPACN-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine
SMILESCc1[nH]c2ccccc2c1SCCNC1CCCOCC1
InChIInChI=1S/C17H24N2OS/c1-13-17(15-6-2-3-7-16(15)19-13)21-12-9-18-14-5-4-10-20-11-8-14/h2-3,6-7,14,18-19H,4-5,8-12H2,1H3
InChIKeyZPKWTJRTSZDMKT-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.73
Rot. Bonds5

About N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine

N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine (PubChem CID 136573463) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine
PubChem CID136573463
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine
SMILESCc1[nH]c2ccccc2c1SCCNC1CCCOCC1
InChIInChI=1S/C17H24N2OS/c1-13-17(15-6-2-3-7-16(15)19-13)21-12-9-18-14-5-4-10-20-11-8-14/h2-3,6-7,14,18-19H,4-5,8-12H2,1H3
InChIKeyZPKWTJRTSZDMKT-UHFFFAOYSA-N
XLogP3.73
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine?
The IUPAC name of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine (CID 136573463) is N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine.
What is the SMILES notation for N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine?
The canonical SMILES for N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine is Cc1[nH]c2ccccc2c1SCCNC1CCCOCC1.
What is the InChIKey of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine?
The InChIKey is ZPKWTJRTSZDMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-13-17(15-6-2-3-7-16(15)19-13)21-12-9-18-14-5-4-10-20-11-8-14/h2-3,6-7,14,18-19H,4-5,8-12H2,1H3.
What are the key properties of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine?
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine has a molecular weight of 304.46 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]oxepan-4-amine is sourced from PubChem (CID 136573463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).