1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine

C19H24ClN3 — CID 69311132

IUPAC1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine
SMILESClc1ccc2nc(CNC[C@@H]3C[C@@H]4CCCC[C@@H]4N3)ccc2c1
InChIInChI=1S/C19H24ClN3/c20-15-6-8-19-14(9-15)5-7-16(22-19)11-21-12-17-10-13-3-1-2-4-18(13)23-17/h5-9,13,17-18,21,23H,1-4,10-12H2/t13-,17-,18-/m0/s1
InChIKeyUANLVAHLUSQVRD-KKXDTOCCSA-N
MW329.88 g/mol
LogP3.90
Rot. Bonds4

About 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine

1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine (PubChem CID 69311132) has the molecular formula C19H24ClN3 and a molecular weight of 329.88 g/mol. Its IUPAC name is 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine
PubChem CID69311132
Molecular FormulaC19H24ClN3
Molecular Weight329.88 g/mol
Exact Mass329.17
IUPAC Name1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine
SMILESClc1ccc2nc(CNC[C@@H]3C[C@@H]4CCCC[C@@H]4N3)ccc2c1
InChIInChI=1S/C19H24ClN3/c20-15-6-8-19-14(9-15)5-7-16(22-19)11-21-12-17-10-13-3-1-2-4-18(13)23-17/h5-9,13,17-18,21,23H,1-4,10-12H2/t13-,17-,18-/m0/s1
InChIKeyUANLVAHLUSQVRD-KKXDTOCCSA-N
XLogP3.90
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.88
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine (CID 69311132) is 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine is Clc1ccc2nc(CNC[C@@H]3C[C@@H]4CCCC[C@@H]4N3)ccc2c1.
What is the InChIKey of 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine?
The InChIKey is UANLVAHLUSQVRD-KKXDTOCCSA-N. The full InChI is InChI=1S/C19H24ClN3/c20-15-6-8-19-14(9-15)5-7-16(22-19)11-21-12-17-10-13-3-1-2-4-18(13)23-17/h5-9,13,17-18,21,23H,1-4,10-12H2/t13-,17-,18-/m0/s1.
What are the key properties of 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine?
1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine has a molecular weight of 329.88 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-N-[(6-chloroquinolin-2-yl)methyl]methanamine is sourced from PubChem (CID 69311132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).