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

C35H33N3O5 — CID 71534997

IUPAC2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide
SMILESCOc1cc2c(cc1OC)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(C(N)=O)c3)cc1CC2
InChIInChI=1S/C35H33N3O5/c1-42-32-15-22-11-10-21-14-27(20-6-5-7-23(12-20)34(36)40)30(16-28(21)29(22)17-33(32)43-2)35(41)38-25(19-39)13-24-18-37-31-9-4-3-8-26(24)31/h3-9,12,14-18,25,37,39H,10-11,13,19H2,1-2H3,(H2,36,40)(H,38,41)/t25-/m1/s1
InChIKeyLSTVFXZBAIKYNH-RUZDIDTESA-N
MW575.67 g/mol
LogP5.05
Rot. Bonds9

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

2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide (PubChem CID 71534997) has the molecular formula C35H33N3O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide.

Molecular Properties

Compound Name2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide
PubChem CID71534997
Molecular FormulaC35H33N3O5
Molecular Weight575.67 g/mol
Exact Mass575.24
IUPAC Name2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide
SMILESCOc1cc2c(cc1OC)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(C(N)=O)c3)cc1CC2
InChIInChI=1S/C35H33N3O5/c1-42-32-15-22-11-10-21-14-27(20-6-5-7-23(12-20)34(36)40)30(16-28(21)29(22)17-33(32)43-2)35(41)38-25(19-39)13-24-18-37-31-9-4-3-8-26(24)31/h3-9,12,14-18,25,37,39H,10-11,13,19H2,1-2H3,(H2,36,40)(H,38,41)/t25-/m1/s1
InChIKeyLSTVFXZBAIKYNH-RUZDIDTESA-N
XLogP5.05
TPSA126.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-phenyl-9,10-dihydrophenanthrene-3-carboxamide
CID 78092261
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
2-(2-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide
CID 90387025
6-cyano-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-methoxy-2-propan-2-yloxy-9,10-dihydrophenanthrene-3-carboxamide
CID 71538926
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
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-1-methyl-3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 71537495
3-(3,5-dimethylphenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 78103223
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide
CID 78103121
3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7,8,9-trimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 78103009
3-(6-amino-3-pyridinyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 71538067
5-(3-acetylphenyl)-2-ethoxy-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71215129

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide?
The IUPAC name of 2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide (CID 71534997) is 2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide.
What is the SMILES notation for 2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide?
The canonical SMILES for 2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide is COc1cc2c(cc1OC)-c1cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c(-c3cccc(C(N)=O)c3)cc1CC2.
What is the InChIKey of 2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide?
The InChIKey is LSTVFXZBAIKYNH-RUZDIDTESA-N. The full InChI is InChI=1S/C35H33N3O5/c1-42-32-15-22-11-10-21-14-27(20-6-5-7-23(12-20)34(36)40)30(16-28(21)29(22)17-33(32)43-2)35(41)38-25(19-39)13-24-18-37-31-9-4-3-8-26(24)31/h3-9,12,14-18,25,37,39H,10-11,13,19H2,1-2H3,(H2,36,40)(H,38,41)/t25-/m1/s1.
What are the key properties of 2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide?
2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxamide is sourced from PubChem (CID 71534997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).