2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide

C35H32F2N2O5 — CID 71537237

About 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide

2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide (PubChem CID 71537237) has the molecular formula C35H32F2N2O5 and a molecular weight of 598.65 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide
• PubChem CID: 71537237
• Molecular Formula: C35H32F2N2O5
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide
• SMILES: COc1cc2c(c(OC)c1OC)CCc1cc(-c3cccc(F)c3F)c(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)cc1-2
• InChI: InChI=1S/C35H32F2N2O5/c1-42-31-16-27-24(33(43-2)34(31)44-3)12-11-19-14-26(23-8-6-9-29(36)32(23)37)28(15-25(19)27)35(41)39-21(18-40)13-20-17-38-30-10-5-4-7-22(20)30/h4-10,14-17,21,38,40H,11-13,18H2,1-3H3,(H,39,41)/t21-/m1/s1
• InChIKey: ZQWNIJZKYRNSFC-OAQYLSRUSA-N
• XLogP: 6.24
• TPSA: 92.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide?

The IUPAC name of 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide (CID 71537237) is 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide.

What is the SMILES notation for 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide?

The canonical SMILES for 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide is COc1cc2c(c(OC)c1OC)CCc1cc(-c3cccc(F)c3F)c(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)cc1-2.

What is the InChIKey of 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide?

The InChIKey is ZQWNIJZKYRNSFC-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H32F2N2O5/c1-42-31-16-27-24(33(43-2)34(31)44-3)12-11-19-14-26(23-8-6-9-29(36)32(23)37)28(15-25(19)27)35(41)39-21(18-40)13-20-17-38-30-10-5-4-7-22(20)30/h4-10,14-17,21,38,40H,11-13,18H2,1-3H3,(H,39,41)/t21-/m1/s1.

What are the key properties of 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide?

2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide has a molecular weight of 598.65 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide is sourced from PubChem (CID 71537237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).