1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one

C27H21N3O6 — CID 54473920

IUPAC1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])c(O)c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H21N3O6/c31-22-13-16(5-8-21(22)30(33)34)6-10-25(32)29-12-11-19-18-3-1-2-4-20(18)28-26(19)27(29)17-7-9-23-24(14-17)36-15-35-23/h1-10,13-14,27-28,31H,11-12,15H2
InChIKeyXKFPCLHOLIPMLS-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.70
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one

1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one (PubChem CID 54473920) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one
PubChem CID54473920
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])c(O)c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H21N3O6/c31-22-13-16(5-8-21(22)30(33)34)6-10-25(32)29-12-11-19-18-3-1-2-4-20(18)28-26(19)27(29)17-7-9-23-24(14-17)36-15-35-23/h1-10,13-14,27-28,31H,11-12,15H2
InChIKeyXKFPCLHOLIPMLS-UHFFFAOYSA-N
XLogP4.70
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
3-[3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54497479
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitro-2-piperidin-1-ylphenyl)prop-2-en-1-one
CID 54382491
(E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-en-1-one
CID 139842398
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[4-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one
CID 54165667
N-(benzenesulfonyl)-4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzamide
CID 15887803
(E)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 66993824
(E)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 66993978
(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 66993871
(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 22222542
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 22252175

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one (CID 54473920) is 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])c(O)c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one?
The InChIKey is XKFPCLHOLIPMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O6/c31-22-13-16(5-8-21(22)30(33)34)6-10-25(32)29-12-11-19-18-3-1-2-4-20(18)28-26(19)27(29)17-7-9-23-24(14-17)36-15-35-23/h1-10,13-14,27-28,31H,11-12,15H2.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one?
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one has a molecular weight of 483.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 54473920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).