1-[(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 140652722

IUPAC1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
SMILESCCCC(C)Oc1c(C(N)=O)cc2c(c1[C@H](CO)Cc1c[nH]c3ccccc13)CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C33H38N2O5/c1-5-8-19(2)40-32-27(33(34)37)15-26-24(12-11-20-14-29(38-3)30(39-4)16-25(20)26)31(32)22(18-36)13-21-17-35-28-10-7-6-9-23(21)28/h6-7,9-10,14-17,19,22,35-36H,5,8,11-13,18H2,1-4H3,(H2,34,37)/t19?,22-/m0/s1
InChIKeyCYTAIAGNVNIGRS-BPARTEKVSA-N
MW542.68 g/mol
LogP5.94
Rot. Bonds11

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

1-[(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 140652722) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[(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 Name1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
PubChem CID140652722
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
SMILESCCCC(C)Oc1c(C(N)=O)cc2c(c1[C@H](CO)Cc1c[nH]c3ccccc13)CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C33H38N2O5/c1-5-8-19(2)40-32-27(33(34)37)15-26-24(12-11-20-14-29(38-3)30(39-4)16-25(20)26)31(32)22(18-36)13-21-17-35-28-10-7-6-9-23(21)28/h6-7,9-10,14-17,19,22,35-36H,5,8,11-13,18H2,1-4H3,(H2,34,37)/t19?,22-/m0/s1
InChIKeyCYTAIAGNVNIGRS-BPARTEKVSA-N
XLogP5.94
TPSA106.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(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 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide (CID 140652722) is 1-[(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 1-[(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 1-[(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)Oc1c(C(N)=O)cc2c(c1[C@H](CO)Cc1c[nH]c3ccccc13)CCc1cc(OC)c(OC)cc1-2.
What is the InChIKey of 1-[(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 CYTAIAGNVNIGRS-BPARTEKVSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-5-8-19(2)40-32-27(33(34)37)15-26-24(12-11-20-14-29(38-3)30(39-4)16-25(20)26)31(32)22(18-36)13-21-17-35-28-10-7-6-9-23(21)28/h6-7,9-10,14-17,19,22,35-36H,5,8,11-13,18H2,1-4H3,(H2,34,37)/t19?,22-/m0/s1.
What are the key properties of 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-2-pentan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide?
1-[(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 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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 140652722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).