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

C28H22N6O3 — CID 54165667

IUPAC1-[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
SMILESO=C(C=Cc1ccc(-c2nn[nH]n2)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H22N6O3/c35-25(12-7-17-5-8-18(9-6-17)28-30-32-33-31-28)34-14-13-21-20-3-1-2-4-22(20)29-26(21)27(34)19-10-11-23-24(15-19)37-16-36-23/h1-12,15,27,29H,13-14,16H2,(H,30,31,32,33)
InChIKeyORMGYPVLPOINEK-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.26
Rot. Bonds4

About 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

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 (PubChem CID 54165667) has the molecular formula C28H22N6O3 and a molecular weight of 490.52 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-[4-(2H-tetrazol-5-yl)phenyl]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-[4-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one
PubChem CID54165667
Molecular FormulaC28H22N6O3
Molecular Weight490.52 g/mol
Exact Mass490.18
IUPAC Name1-[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
SMILESO=C(C=Cc1ccc(-c2nn[nH]n2)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H22N6O3/c35-25(12-7-17-5-8-18(9-6-17)28-30-32-33-31-28)34-14-13-21-20-3-1-2-4-22(20)29-26(21)27(34)19-10-11-23-24(15-19)37-16-36-23/h1-12,15,27,29H,13-14,16H2,(H,30,31,32,33)
InChIKeyORMGYPVLPOINEK-UHFFFAOYSA-N
XLogP4.26
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.26
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'}

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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
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-(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-(3-hydroxy-4-nitrophenyl)prop-2-en-1-one
CID 54473920
1-[1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 54060965
(E)-3-(4-aminophenyl)-1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 66993289
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
(E)-1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 66994045
1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-[6-(dimethylamino)-3-pyridinyl]prop-2-en-1-one
CID 90930233
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
1-[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(furan-3-yl)prop-2-en-1-one
CID 91531260

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-[4-(2H-tetrazol-5-yl)phenyl]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-[4-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one (CID 54165667) is 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.
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-[4-(2H-tetrazol-5-yl)phenyl]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-[4-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(-c2nn[nH]n2)cc1)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-[4-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one?
The InChIKey is ORMGYPVLPOINEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3/c35-25(12-7-17-5-8-18(9-6-17)28-30-32-33-31-28)34-14-13-21-20-3-1-2-4-22(20)29-26(21)27(34)19-10-11-23-24(15-19)37-16-36-23/h1-12,15,27,29H,13-14,16H2,(H,30,31,32,33).
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-[4-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one?
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 has a molecular weight of 490.52 g/mol, XLogP of 4.26, 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-[4-(2H-tetrazol-5-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 54165667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).