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

C33H32N2O5S — CID 78102894

IUPACN-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-thiophen-2-yl-9,10-dihydrophenanthrene-3-carboxamide
SMILESCOc1cc2c(c(OC)c1OC)CCc1cc(-c3cccs3)c(C(=O)NC(CO)Cc3c[nH]c4ccccc34)cc1-2
InChIInChI=1S/C33H32N2O5S/c1-38-29-16-25-23(31(39-2)32(29)40-3)11-10-19-14-26(30-9-6-12-41-30)27(15-24(19)25)33(37)35-21(18-36)13-20-17-34-28-8-5-4-7-22(20)28/h4-9,12,14-17,21,34,36H,10-11,13,18H2,1-3H3,(H,35,37)
InChIKeyVLGCUUFPHMCNJZ-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.02
Rot. Bonds9

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

N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-thiophen-2-yl-9,10-dihydrophenanthrene-3-carboxamide (PubChem CID 78102894) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-thiophen-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-thiophen-2-yl-9,10-dihydrophenanthrene-3-carboxamide
PubChem CID78102894
Molecular FormulaC33H32N2O5S
Molecular Weight568.70 g/mol
Exact Mass568.20
IUPAC NameN-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-thiophen-2-yl-9,10-dihydrophenanthrene-3-carboxamide
SMILESCOc1cc2c(c(OC)c1OC)CCc1cc(-c3cccs3)c(C(=O)NC(CO)Cc3c[nH]c4ccccc34)cc1-2
InChIInChI=1S/C33H32N2O5S/c1-38-29-16-25-23(31(39-2)32(29)40-3)11-10-19-14-26(30-9-6-12-41-30)27(15-24(19)25)33(37)35-21(18-36)13-20-17-34-28-8-5-4-7-22(20)28/h4-9,12,14-17,21,34,36H,10-11,13,18H2,1-3H3,(H,35,37)
InChIKeyVLGCUUFPHMCNJZ-UHFFFAOYSA-N
XLogP6.02
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-thiophen-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-thiophen-2-yl-9,10-dihydrophenanthrene-3-carboxamide (CID 78102894) is N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-thiophen-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-thiophen-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-thiophen-2-yl-9,10-dihydrophenanthrene-3-carboxamide is COc1cc2c(c(OC)c1OC)CCc1cc(-c3cccs3)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-thiophen-2-yl-9,10-dihydrophenanthrene-3-carboxamide?
The InChIKey is VLGCUUFPHMCNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-38-29-16-25-23(31(39-2)32(29)40-3)11-10-19-14-26(30-9-6-12-41-30)27(15-24(19)25)33(37)35-21(18-36)13-20-17-34-28-8-5-4-7-22(20)28/h4-9,12,14-17,21,34,36H,10-11,13,18H2,1-3H3,(H,35,37).
What are the key properties of N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-thiophen-2-yl-9,10-dihydrophenanthrene-3-carboxamide?
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6,7,8-trimethoxy-2-thiophen-2-yl-9,10-dihydrophenanthrene-3-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 6.02, 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-thiophen-2-yl-9,10-dihydrophenanthrene-3-carboxamide is sourced from PubChem (CID 78102894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).