[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

C25H21N3O4 — CID 42556383

IUPAC[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)[C@H]3c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O4/c1-32-19-10-11-22-21(15-19)20-12-13-27(25(29)16-6-3-2-4-7-16)24(23(20)26-22)17-8-5-9-18(14-17)28(30)31/h2-11,14-15,24,26H,12-13H2,1H3/t24-/m0/s1
InChIKeyRNAGNOOQHCAKTL-DEOSSOPVSA-N
MW427.46 g/mol
LogP4.87
Rot. Bonds4

About [(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone

[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (PubChem CID 42556383) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is [(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
PubChem CID42556383
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)[C@H]3c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O4/c1-32-19-10-11-22-21(15-19)20-12-13-27(25(29)16-6-3-2-4-7-16)24(23(20)26-22)17-8-5-9-18(14-17)28(30)31/h2-11,14-15,24,26H,12-13H2,1H3/t24-/m0/s1
InChIKeyRNAGNOOQHCAKTL-DEOSSOPVSA-N
XLogP4.87
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
[(1R)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
CID 42556409
1-[(1R)-6-methoxy-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethanone
CID 42556374
(1R)-6-methoxy-1-(4-nitrophenyl)-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42556378
[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 23990795
[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 1219156
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
furan-3-yl-[(1R)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42094580
[1-(1-aminoethyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 3845435
N-cyclohexyl-6-methoxy-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 17026746
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46259329
1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759128

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The IUPAC name of [(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (CID 42556383) is [(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.
What is the SMILES notation for [(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The canonical SMILES for [(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)[C@H]3c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The InChIKey is RNAGNOOQHCAKTL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-32-19-10-11-22-21(15-19)20-12-13-27(25(29)16-6-3-2-4-7-16)24(23(20)26-22)17-8-5-9-18(14-17)28(30)31/h2-11,14-15,24,26H,12-13H2,1H3/t24-/m0/s1.
What are the key properties of [(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
[(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone has a molecular weight of 427.46 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-methoxy-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is sourced from PubChem (CID 42556383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).