3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide

C33H28F2N2O5 — CID 78102677

About 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide

3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide (PubChem CID 78102677) has the molecular formula C33H28F2N2O5 and a molecular weight of 570.59 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide.

Molecular Properties

• Compound Name: 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide
• PubChem CID: 78102677
• Molecular Formula: C33H28F2N2O5
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.20
• IUPAC Name: 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide
• SMILES: COc1cc2c(cc1OC)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3F)cc1OC2
• InChI: InChI=1S/C33H28F2N2O5/c1-40-30-11-19-17-42-29-14-24(22-7-5-8-27(34)32(22)35)26(12-25(29)23(19)13-31(30)41-2)33(39)37-20(16-38)10-18-15-36-28-9-4-3-6-21(18)28/h3-9,11-15,20,36,38H,10,16-17H2,1-2H3,(H,37,39)
• InChIKey: KDBKCMUZNRCVNI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 92.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide?

The IUPAC name of 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide (CID 78102677) is 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide.

What is the SMILES notation for 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide?

The canonical SMILES for 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide is COc1cc2c(cc1OC)-c1cc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3F)cc1OC2.

What is the InChIKey of 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide?

The InChIKey is KDBKCMUZNRCVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N2O5/c1-40-30-11-19-17-42-29-14-24(22-7-5-8-27(34)32(22)35)26(12-25(29)23(19)13-31(30)41-2)33(39)37-20(16-38)10-18-15-36-28-9-4-3-6-21(18)28/h3-9,11-15,20,36,38H,10,16-17H2,1-2H3,(H,37,39).

What are the key properties of 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide?

3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide has a molecular weight of 570.59 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-6H-benzo[c]chromene-2-carboxamide is sourced from PubChem (CID 78102677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).