1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

C24H27ClN2O — CID 44528503

IUPAC1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
SMILESCC(C)C[C@H]1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CCc1ccccc1
InChIInChI=1S/C24H27ClN2O/c1-16(2)14-22-24-19(20-15-18(25)9-10-21(20)26-24)12-13-27(22)23(28)11-8-17-6-4-3-5-7-17/h3-7,9-10,15-16,22,26H,8,11-14H2,1-2H3/t22-/m0/s1
InChIKeyCCHQKJNOAPOWFJ-QFIPXVFZSA-N
MW394.95 g/mol
LogP5.93
Rot. Bonds5

About 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one

1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (PubChem CID 44528503) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
PubChem CID44528503
Molecular FormulaC24H27ClN2O
Molecular Weight394.95 g/mol
Exact Mass394.18
IUPAC Name1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
SMILESCC(C)C[C@H]1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CCc1ccccc1
InChIInChI=1S/C24H27ClN2O/c1-16(2)14-22-24-19(20-15-18(25)9-10-21(20)26-24)12-13-27(22)23(28)11-8-17-6-4-3-5-7-17/h3-7,9-10,15-16,22,26H,8,11-14H2,1-2H3/t22-/m0/s1
InChIKeyCCHQKJNOAPOWFJ-QFIPXVFZSA-N
XLogP5.93
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one (CID 44528503) is 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is CC(C)C[C@H]1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
The InChIKey is CCHQKJNOAPOWFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27ClN2O/c1-16(2)14-22-24-19(20-15-18(25)9-10-21(20)26-24)12-13-27(22)23(28)11-8-17-6-4-3-5-7-17/h3-7,9-10,15-16,22,26H,8,11-14H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one?
1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one has a molecular weight of 394.95 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 44528503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).