methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate

C24H16N4O4 — CID 71221369

IUPACmethyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3ncc(-c4ccc([N+](=O)[O-])cc4)c(-c4ccccn4)c3c2c1
InChIInChI=1S/C24H16N4O4/c1-32-24(29)15-7-10-19-17(12-15)22-21(20-4-2-3-11-25-20)18(13-26-23(22)27-19)14-5-8-16(9-6-14)28(30)31/h2-13H,1H3,(H,26,27)
InChIKeyIWTFKUWTIDFUKT-UHFFFAOYSA-N
MW424.42 g/mol
LogP5.14
Rot. Bonds4

About methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate

methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate (PubChem CID 71221369) has the molecular formula C24H16N4O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate
PubChem CID71221369
Molecular FormulaC24H16N4O4
Molecular Weight424.42 g/mol
Exact Mass424.12
IUPAC Namemethyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3ncc(-c4ccc([N+](=O)[O-])cc4)c(-c4ccccn4)c3c2c1
InChIInChI=1S/C24H16N4O4/c1-32-24(29)15-7-10-19-17(12-15)22-21(20-4-2-3-11-25-20)18(13-26-23(22)27-19)14-5-8-16(9-6-14)28(30)31/h2-13H,1H3,(H,26,27)
InChIKeyIWTFKUWTIDFUKT-UHFFFAOYSA-N
XLogP5.14
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate?
The IUPAC name of methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate (CID 71221369) is methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate.
What is the SMILES notation for methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate?
The canonical SMILES for methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate is COC(=O)c1ccc2[nH]c3ncc(-c4ccc([N+](=O)[O-])cc4)c(-c4ccccn4)c3c2c1.
What is the InChIKey of methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate?
The InChIKey is IWTFKUWTIDFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4/c1-32-24(29)15-7-10-19-17(12-15)22-21(20-4-2-3-11-25-20)18(13-26-23(22)27-19)14-5-8-16(9-6-14)28(30)31/h2-13H,1H3,(H,26,27).
What are the key properties of methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate?
methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate has a molecular weight of 424.42 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-nitrophenyl)-4-pyridin-2-yl-9H-pyrido[2,3-b]indole-6-carboxylate is sourced from PubChem (CID 71221369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).