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

C23H18N2O4 — CID 3873357

IUPAC[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N2O4/c26-23(19-6-3-11-27-19)25-10-9-16-15-4-1-2-5-17(15)24-21(16)22(25)14-7-8-18-20(12-14)29-13-28-18/h1-8,11-12,22,24H,9-10,13H2
InChIKeyGGAATWIJQNYUBI-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.28
Rot. Bonds2

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

[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone (PubChem CID 3873357) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
PubChem CID3873357
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N2O4/c26-23(19-6-3-11-27-19)25-10-9-16-15-4-1-2-5-17(15)24-21(16)22(25)14-7-8-18-20(12-14)29-13-28-18/h1-8,11-12,22,24H,9-10,13H2
InChIKeyGGAATWIJQNYUBI-UHFFFAOYSA-N
XLogP4.28
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 92730362
[(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-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
[(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
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone
CID 4276031
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
(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
furan-2-yl-(1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 46359951
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 5135627

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone (CID 3873357) is [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
The InChIKey is GGAATWIJQNYUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-23(19-6-3-11-27-19)25-10-9-16-15-4-1-2-5-17(15)24-21(16)22(25)14-7-8-18-20(12-14)29-13-28-18/h1-8,11-12,22,24H,9-10,13H2.
What are the key properties of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone has a molecular weight of 386.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3873357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).