1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide

C30H26F2N4O5 — CID 123918784

About 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 123918784) has the molecular formula C30H26F2N4O5 and a molecular weight of 560.56 g/mol. Its IUPAC name is 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 123918784
• Molecular Formula: C30H26F2N4O5
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.19
• IUPAC Name: 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2[nH]c3c(Oc4ccc(NC(=O)C5(C(=O)NC6C=CC(F)=CC6)CC5)cc4F)ccnc3c2cc1OC
• InChI: InChI=1S/C30H26F2N4O5/c1-39-24-14-19-21(15-25(24)40-2)36-27-23(9-12-33-26(19)27)41-22-8-7-18(13-20(22)32)35-29(38)30(10-11-30)28(37)34-17-5-3-16(31)4-6-17/h3-5,7-9,12-15,17,36H,6,10-11H2,1-2H3,(H,34,37)(H,35,38)
• InChIKey: SAXHKIVRKAWFKB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide (CID 123918784) is 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide is COc1cc2[nH]c3c(Oc4ccc(NC(=O)C5(C(=O)NC6C=CC(F)=CC6)CC5)cc4F)ccnc3c2cc1OC.

What is the InChIKey of 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide?

The InChIKey is SAXHKIVRKAWFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O5/c1-39-24-14-19-21(15-25(24)40-2)36-27-23(9-12-33-26(19)27)41-22-8-7-18(13-20(22)32)35-29(38)30(10-11-30)28(37)34-17-5-3-16(31)4-6-17/h3-5,7-9,12-15,17,36H,6,10-11H2,1-2H3,(H,34,37)(H,35,38).

What are the key properties of 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide has a molecular weight of 560.56 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[(7,8-dimethoxy-5H-pyrido[3,2-b]indol-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 123918784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).