N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine

C18H19N3O2S — CID 15979730

IUPACN-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine
SMILESCNCCCc1ccccc1Sc1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C18H19N3O2S/c1-19-11-5-7-13-6-2-3-10-16(13)24-17-12-20-18-14(17)8-4-9-15(18)21(22)23/h2-4,6,8-10,12,19-20H,5,7,11H2,1H3
InChIKeyCWIYQMMAQKQXCL-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.38
Rot. Bonds7

About N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine

N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine (PubChem CID 15979730) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine
PubChem CID15979730
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine
SMILESCNCCCc1ccccc1Sc1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C18H19N3O2S/c1-19-11-5-7-13-6-2-3-10-16(13)24-17-12-20-18-14(17)8-4-9-15(18)21(22)23/h2-4,6,8-10,12,19-20H,5,7,11H2,1H3
InChIKeyCWIYQMMAQKQXCL-UHFFFAOYSA-N
XLogP4.38
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine?
The IUPAC name of N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine (CID 15979730) is N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine?
The canonical SMILES for N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine is CNCCCc1ccccc1Sc1c[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine?
The InChIKey is CWIYQMMAQKQXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-19-11-5-7-13-6-2-3-10-16(13)24-17-12-20-18-14(17)8-4-9-15(18)21(22)23/h2-4,6,8-10,12,19-20H,5,7,11H2,1H3.
What are the key properties of N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine?
N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine has a molecular weight of 341.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propan-1-amine is sourced from PubChem (CID 15979730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).