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

C34H34N2O5S — CID 140652713

IUPAC1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide
SMILESCOc1cc2c(c(OC)c1OC)CCc1c-2cc(C(N)=O)c(-c2sccc2C)c1[C@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C34H34N2O5S/c1-18-11-12-42-33(18)30-26(34(35)38)14-24-22(9-10-23-25(24)15-28(39-2)32(41-4)31(23)40-3)29(30)20(17-37)13-19-16-36-27-8-6-5-7-21(19)27/h5-8,11-12,14-16,20,36-37H,9-10,13,17H2,1-4H3,(H2,35,38)/t20-/m0/s1
InChIKeyBWQHSNQWRHPNBB-FQEVSTJZSA-N
MW582.72 g/mol
LogP6.41
Rot. Bonds9

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

1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide (PubChem CID 140652713) has the molecular formula C34H34N2O5S and a molecular weight of 582.72 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide
PubChem CID140652713
Molecular FormulaC34H34N2O5S
Molecular Weight582.72 g/mol
Exact Mass582.22
IUPAC Name1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide
SMILESCOc1cc2c(c(OC)c1OC)CCc1c-2cc(C(N)=O)c(-c2sccc2C)c1[C@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C34H34N2O5S/c1-18-11-12-42-33(18)30-26(34(35)38)14-24-22(9-10-23-25(24)15-28(39-2)32(41-4)31(23)40-3)29(30)20(17-37)13-19-16-36-27-8-6-5-7-21(19)27/h5-8,11-12,14-16,20,36-37H,9-10,13,17H2,1-4H3,(H2,35,38)/t20-/m0/s1
InChIKeyBWQHSNQWRHPNBB-FQEVSTJZSA-N
XLogP6.41
TPSA106.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide with MolForge

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Related Compounds

N-Cyclohexyl-2-[(2-1H-indol-3-yl-acetyl)-thiophen-2-ylmethyl-amino]-2-(3,4,5-trimethoxy-phenyl)-acetamide
CID 3190791
(7-thiophen-2-yl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 145979218
(6-thiophen-3-yl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 145988863
(6-thiophen-2-yl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 145990233
4-(1H-indol-6-yl)-6,7-dimethoxy-3-thiophen-3-ylisochromen-1-one
CID 44142526
(7-thiophen-3-yl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 145990538
1-[5-[3-(3,4,5-trimethoxybenzoyl)-1H-indol-6-yl]thiophen-2-yl]ethanone
CID 177655508
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
2-(2,3-difluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxamide
CID 78103134
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
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
2,2-dimethylbutane;1,4-dimethylcyclohexane;1-ethyl-3,5-difluorobenzene;3-ethyl-1H-indole;2-ethylnaphthalene;3-ethylthiophene;2-methoxy-5-methylphenol;1-methoxypropane;2-methyl-1-benzofuran;1-methyl-4-methylsulfanylbenzene;3-methyloxolane;1-methyl-4-(trifluoromethyl)benzene
CID 161883381

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide?
The IUPAC name of 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide (CID 140652713) is 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide.
What is the SMILES notation for 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide?
The canonical SMILES for 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide is COc1cc2c(c(OC)c1OC)CCc1c-2cc(C(N)=O)c(-c2sccc2C)c1[C@H](CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide?
The InChIKey is BWQHSNQWRHPNBB-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H34N2O5S/c1-18-11-12-42-33(18)30-26(34(35)38)14-24-22(9-10-23-25(24)15-28(39-2)32(41-4)31(23)40-3)29(30)20(17-37)13-19-16-36-27-8-6-5-7-21(19)27/h5-8,11-12,14-16,20,36-37H,9-10,13,17H2,1-4H3,(H2,35,38)/t20-/m0/s1.
What are the key properties of 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide?
1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide has a molecular weight of 582.72 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide is sourced from PubChem (CID 140652713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).