[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

C24H19N3O3 — CID 1219156

IUPAC[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19N3O3/c28-24(17-6-2-1-3-7-17)26-15-14-20-19-8-4-5-9-21(19)25-22(20)23(26)16-10-12-18(13-11-16)27(29)30/h1-13,23,25H,14-15H2/t23-/m1/s1
InChIKeyILZHGEFHFLASCQ-HSZRJFAPSA-N
MW397.43 g/mol
LogP4.86
Rot. Bonds3

About [(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (PubChem CID 1219156) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
PubChem CID1219156
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19N3O3/c28-24(17-6-2-1-3-7-17)26-15-14-20-19-8-4-5-9-21(19)25-22(20)23(26)16-10-12-18(13-11-16)27(29)30/h1-13,23,25H,14-15H2/t23-/m1/s1
InChIKeyILZHGEFHFLASCQ-HSZRJFAPSA-N
XLogP4.86
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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

[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 23990795
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone
CID 1253612
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 66993871
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
(5-bromo-1-benzofuran-2-yl)-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 3351069
4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile
CID 25217360
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one
CID 59684289
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The IUPAC name of [(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (CID 1219156) is [(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.
What is the SMILES notation for [(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The canonical SMILES for [(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The InChIKey is ILZHGEFHFLASCQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H19N3O3/c28-24(17-6-2-1-3-7-17)26-15-14-20-19-8-4-5-9-21(19)25-22(20)23(26)16-10-12-18(13-11-16)27(29)30/h1-13,23,25H,14-15H2/t23-/m1/s1.
What are the key properties of [(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone has a molecular weight of 397.43 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is sourced from PubChem (CID 1219156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).