1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone

C28H33ClN2O2 — CID 159928773

IUPAC1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
SMILESCCCC[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(N3CCOCC3)cc2)N1C(=O)CCl
InChIInChI=1S/C28H33ClN2O2/c1-2-3-7-23-18-25-24-8-5-4-6-21(24)17-26(25)28(31(23)27(32)19-29)20-9-11-22(12-10-20)30-13-15-33-16-14-30/h4-6,8-12,23,28H,2-3,7,13-19H2,1H3/t23-,28-/m0/s1
InChIKeyNZJCBDUWDAMOFN-FIPFOOKPSA-N
MW465.04 g/mol
LogP5.60
Rot. Bonds6

About 1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone

1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone (PubChem CID 159928773) has the molecular formula C28H33ClN2O2 and a molecular weight of 465.04 g/mol. Its IUPAC name is 1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
PubChem CID159928773
Molecular FormulaC28H33ClN2O2
Molecular Weight465.04 g/mol
Exact Mass464.22
IUPAC Name1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
SMILESCCCC[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(N3CCOCC3)cc2)N1C(=O)CCl
InChIInChI=1S/C28H33ClN2O2/c1-2-3-7-23-18-25-24-8-5-4-6-21(24)17-26(25)28(31(23)27(32)19-29)20-9-11-22(12-10-20)30-13-15-33-16-14-30/h4-6,8-12,23,28H,2-3,7,13-19H2,1H3/t23-,28-/m0/s1
InChIKeyNZJCBDUWDAMOFN-FIPFOOKPSA-N
XLogP5.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide
CID 159801977
4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide
CID 155138352
(1S,3S)-2-(2-chloroacetyl)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonitrile
CID 139446619
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
2-chloro-1-(4-morpholin-4-ylphenyl)ethanone
CID 130136658
2-fluoro-1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446534
[benzyl(dimethyl)stannyl]-(4-morpholin-4-ylphenyl)methanone
CID 174435606
[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-(2-morpholin-4-ylphenyl)methanone
CID 155502885
bis(9H-fluorene);pentane
CID 159146463
2-chloro-1-[(1S,3S)-3-methyl-1-(6-morpholin-4-yl-3-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446572
N-butyl-4-morpholin-4-ylaniline
CID 28675754
4-ethylmorpholine;9H-fluorene
CID 159014323

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone?
The IUPAC name of 1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone (CID 159928773) is 1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone?
The canonical SMILES for 1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone is CCCC[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(N3CCOCC3)cc2)N1C(=O)CCl.
What is the InChIKey of 1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone?
The InChIKey is NZJCBDUWDAMOFN-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H33ClN2O2/c1-2-3-7-23-18-25-24-8-5-4-6-21(24)17-26(25)28(31(23)27(32)19-29)20-9-11-22(12-10-20)30-13-15-33-16-14-30/h4-6,8-12,23,28H,2-3,7,13-19H2,1H3/t23-,28-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone?
1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone has a molecular weight of 465.04 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone is sourced from PubChem (CID 159928773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).