1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone

C20H17ClN2O3 — CID 143547397

IUPAC1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClN2O3/c21-10-18(24)23-8-7-14-13-3-1-2-4-15(13)22-19(14)20(23)12-5-6-16-17(9-12)26-11-25-16/h1-6,9,20,22H,7-8,10-11H2/t20-/m1/s1
InChIKeySIGIWKIIEWGOBR-HXUWFJFHSA-N
MW368.82 g/mol
LogP3.61
Rot. Bonds2

About 1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone

1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone (PubChem CID 143547397) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
PubChem CID143547397
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClN2O3/c21-10-18(24)23-8-7-14-13-3-1-2-4-15(13)22-19(14)20(23)12-5-6-16-17(9-12)26-11-25-16/h1-6,9,20,22H,7-8,10-11H2/t20-/m1/s1
InChIKeySIGIWKIIEWGOBR-HXUWFJFHSA-N
XLogP3.61
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
N-[2-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 143445401
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 10226867
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357
(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide
CID 87891552
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-bromophenyl)methanone
CID 1048536
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 4273990
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 7651201
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 87228647
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone
CID 4276031
(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 58717168

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone?
The IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone (CID 143547397) is 1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone?
The canonical SMILES for 1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone is O=C(CCl)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone?
The InChIKey is SIGIWKIIEWGOBR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c21-10-18(24)23-8-7-14-13-3-1-2-4-15(13)22-19(14)20(23)12-5-6-16-17(9-12)26-11-25-16/h1-6,9,20,22H,7-8,10-11H2/t20-/m1/s1.
What are the key properties of 1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone?
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone has a molecular weight of 368.82 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone is sourced from PubChem (CID 143547397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).