N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide

C36H35N5O4 — CID 146458241

About N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide

N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 146458241) has the molecular formula C36H35N5O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 146458241
• Molecular Formula: C36H35N5O4
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.27
• IUPAC Name: N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide
• SMILES: COC1(C(=O)NCC2CC(=O)c3c([nH]c(-c4ccnc(NC(C)=O)c4)c3Nc3ccccc3)C2)C=CC(c2ccccc2)=CC1
• InChI: InChI=1S/C36H35N5O4/c1-23(42)39-31-21-27(15-18-37-31)33-34(40-28-11-7-4-8-12-28)32-29(41-33)19-24(20-30(32)43)22-38-35(44)36(45-2)16-13-26(14-17-36)25-9-5-3-6-10-25/h3-16,18,21,24,40-41H,17,19-20,22H2,1-2H3,(H,38,44)(H,37,39,42)
• InChIKey: MFQOWQJCFBNKRV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 125.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide (CID 146458241) is N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide is COC1(C(=O)NCC2CC(=O)c3c([nH]c(-c4ccnc(NC(C)=O)c4)c3Nc3ccccc3)C2)C=CC(c2ccccc2)=CC1.

What is the InChIKey of N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide?

The InChIKey is MFQOWQJCFBNKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O4/c1-23(42)39-31-21-27(15-18-37-31)33-34(40-28-11-7-4-8-12-28)32-29(41-33)19-24(20-30(32)43)22-38-35(44)36(45-2)16-13-26(14-17-36)25-9-5-3-6-10-25/h3-16,18,21,24,40-41H,17,19-20,22H2,1-2H3,(H,38,44)(H,37,39,42).

What are the key properties of N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide?

N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 601.71 g/mol, XLogP of 6.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-1,5,6,7-tetrahydroindol-6-yl]methyl]-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 146458241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).