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

C35H33FN2O5 — CID 89464089

IUPAC2-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide
SMILESCOc1cc2c(c(OC)c1OC)CCc1cc(-c3ccccc3F)c(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)cc1-2
InChIInChI=1S/C35H33FN2O5/c1-41-32-17-28-25(33(42-2)34(32)43-3)13-12-20-15-27(24-9-4-6-10-30(24)36)29(16-26(20)28)35(40)38-22(19-39)14-21-18-37-31-11-7-5-8-23(21)31/h4-11,15-18,22,37,39H,12-14,19H2,1-3H3,(H,38,40)/t22-/m1/s1
InChIKeyCEMYMCDUYDZFKN-JOCHJYFZSA-N
MW580.66 g/mol
LogP6.10
Rot. Bonds9

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

2-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide (PubChem CID 89464089) has the molecular formula C35H33FN2O5 and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide
PubChem CID89464089
Molecular FormulaC35H33FN2O5
Molecular Weight580.66 g/mol
Exact Mass580.24
IUPAC Name2-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide
SMILESCOc1cc2c(c(OC)c1OC)CCc1cc(-c3ccccc3F)c(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)cc1-2
InChIInChI=1S/C35H33FN2O5/c1-41-32-17-28-25(33(42-2)34(32)43-3)13-12-20-15-27(24-9-4-6-10-30(24)36)29(16-26(20)28)35(40)38-22(19-39)14-21-18-37-31-11-7-5-8-23(21)31/h4-11,15-18,22,37,39H,12-14,19H2,1-3H3,(H,38,40)/t22-/m1/s1
InChIKeyCEMYMCDUYDZFKN-JOCHJYFZSA-N
XLogP6.10
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-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-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide (CID 89464089) is 2-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(-c3ccccc3F)c(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)cc1-2.
What is the InChIKey of 2-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide?
The InChIKey is CEMYMCDUYDZFKN-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H33FN2O5/c1-41-32-17-28-25(33(42-2)34(32)43-3)13-12-20-15-27(24-9-4-6-10-30(24)36)29(16-26(20)28)35(40)38-22(19-39)14-21-18-37-31-11-7-5-8-23(21)31/h4-11,15-18,22,37,39H,12-14,19H2,1-3H3,(H,38,40)/t22-/m1/s1.
What are the key properties of 2-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide?
2-(2-fluorophenyl)-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 580.66 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-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 89464089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).