methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate

C25H19N3O2 — CID 58790649

IUPACmethyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3ncc(-c4ccc(N)cc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C25H19N3O2/c1-30-25(29)17-9-12-21-19(13-17)23-22(16-5-3-2-4-6-16)20(14-27-24(23)28-21)15-7-10-18(26)11-8-15/h2-14H,26H2,1H3,(H,27,28)
InChIKeyUIZXREWARSBFBV-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.42
Rot. Bonds3

About methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate

methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate (PubChem CID 58790649) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate
PubChem CID58790649
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Namemethyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3ncc(-c4ccc(N)cc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C25H19N3O2/c1-30-25(29)17-9-12-21-19(13-17)23-22(16-5-3-2-4-6-16)20(14-27-24(23)28-21)15-7-10-18(26)11-8-15/h2-14H,26H2,1H3,(H,27,28)
InChIKeyUIZXREWARSBFBV-UHFFFAOYSA-N
XLogP5.42
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-amine
CID 143364157
4-(6-amino-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 58791026
4-(6-nitro-4-phenyl-9H-pyrido[2,3-b]indol-3-yl)aniline
CID 58790603
methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate
CID 71221369
[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
CID 58791070
3-(4-aminophenyl)-N-methyl-4-phenyl-N-thiophen-2-ylsulfanyl-9H-pyrido[2,3-b]indol-6-amine
CID 143364264
3-(3-bromophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-amine
CID 58790896
N-[2-(dimethylamino)ethyl]-4-[6-(methylamino)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
CID 71221253
N-methoxy-N-methyl-4-[6-[methyl(thiophen-2-ylsulfonyl)amino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzamide
CID 58790698
3-(dimethylamino)propyl 4-[6-[(2-fluorophenyl)sulfonyl-methylamino]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
CID 58790575
methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate
CID 57458947
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate?
The IUPAC name of methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate (CID 58790649) is methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate.
What is the SMILES notation for methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate?
The canonical SMILES for methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate is COC(=O)c1ccc2[nH]c3ncc(-c4ccc(N)cc4)c(-c4ccccc4)c3c2c1.
What is the InChIKey of methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate?
The InChIKey is UIZXREWARSBFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2/c1-30-25(29)17-9-12-21-19(13-17)23-22(16-5-3-2-4-6-16)20(14-27-24(23)28-21)15-7-10-18(26)11-8-15/h2-14H,26H2,1H3,(H,27,28).
What are the key properties of methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate?
methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indole-6-carboxylate is sourced from PubChem (CID 58790649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).