N-[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 78103018

IUPACN-[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)CCc1cc(-c3sccc3C)c(C(=O)NC(CO)Cc3c[nH]c4ccccc34)cc1-2
InChIInChI=1S/C34H34N2O5S/c1-19-11-12-42-33(19)27-14-20-9-10-24-26(16-30(39-2)32(41-4)31(24)40-3)25(20)15-28(27)34(38)36-22(18-37)13-21-17-35-29-8-6-5-7-23(21)29/h5-8,11-12,14-17,22,35,37H,9-10,13,18H2,1-4H3,(H,36,38)
InChIKeyDBQQDWDXYNXRQD-UHFFFAOYSA-N
MW582.72 g/mol
LogP6.33
Rot. Bonds9

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

N-[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 78103018) has the molecular formula C34H34N2O5S and a molecular weight of 582.72 g/mol. Its IUPAC name is N-[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 NameN-[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 CID78103018
Molecular FormulaC34H34N2O5S
Molecular Weight582.72 g/mol
Exact Mass582.22
IUPAC NameN-[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)CCc1cc(-c3sccc3C)c(C(=O)NC(CO)Cc3c[nH]c4ccccc34)cc1-2
InChIInChI=1S/C34H34N2O5S/c1-19-11-12-42-33(19)27-14-20-9-10-24-26(16-30(39-2)32(41-4)31(24)40-3)25(20)15-28(27)34(38)36-22(18-37)13-21-17-35-29-8-6-5-7-23(21)29/h5-8,11-12,14-17,22,35,37H,9-10,13,18H2,1-4H3,(H,36,38)
InChIKeyDBQQDWDXYNXRQD-UHFFFAOYSA-N
XLogP6.33
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[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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Frequently Asked Questions

What is the IUPAC name of N-[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 N-[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 78103018) is N-[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 N-[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 N-[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)CCc1cc(-c3sccc3C)c(C(=O)NC(CO)Cc3c[nH]c4ccccc34)cc1-2.
What is the InChIKey of N-[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 DBQQDWDXYNXRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5S/c1-19-11-12-42-33(19)27-14-20-9-10-24-26(16-30(39-2)32(41-4)31(24)40-3)25(20)15-28(27)34(38)36-22(18-37)13-21-17-35-29-8-6-5-7-23(21)29/h5-8,11-12,14-17,22,35,37H,9-10,13,18H2,1-4H3,(H,36,38).
What are the key properties of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-(3-methylthiophen-2-yl)-9,10-dihydrophenanthrene-3-carboxamide?
N-[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 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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 78103018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).