N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide

C33H38N2O5 — CID 89464312

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide (PubChem CID 89464312) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
• PubChem CID: 89464312
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
• SMILES: CCCC(C)Oc1cc2c(cc1C(=O)N[C@@H](CO)Cc1c[nH]c3ccccc13)-c1cc(OC)c(OC)cc1CC2
• InChI: InChI=1S/C33H38N2O5/c1-5-8-20(2)40-30-14-21-11-12-22-15-31(38-3)32(39-4)17-27(22)26(21)16-28(30)33(37)35-24(19-36)13-23-18-34-29-10-7-6-9-25(23)29/h6-7,9-10,14-18,20,24,34,36H,5,8,11-13,19H2,1-4H3,(H,35,37)/t20?,24-/m1/s1
• InChIKey: STFKGXNQYPPSNK-PIFIWZBESA-N
• XLogP: 5.85
• TPSA: 92.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide (CID 89464312) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide.

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

The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide is CCCC(C)Oc1cc2c(cc1C(=O)N[C@@H](CO)Cc1c[nH]c3ccccc13)-c1cc(OC)c(OC)cc1CC2.

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

The InChIKey is STFKGXNQYPPSNK-PIFIWZBESA-N. The full InChI is InChI=1S/C33H38N2O5/c1-5-8-20(2)40-30-14-21-11-12-22-15-31(38-3)32(39-4)17-27(22)26(21)16-28(30)33(37)35-24(19-36)13-23-18-34-29-10-7-6-9-25(23)29/h6-7,9-10,14-18,20,24,34,36H,5,8,11-13,19H2,1-4H3,(H,35,37)/t20?,24-/m1/s1.

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

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide is sourced from PubChem (CID 89464312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).