N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide

C29H22N4O2S — CID 55329126

IUPACN-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESO=C(NCC(c1cccs1)c1c[nH]c2ccccc12)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C29H22N4O2S/c34-28(27-21-12-4-5-13-22(21)29(35)33(32-27)19-9-2-1-3-10-19)31-18-24(26-15-8-16-36-26)23-17-30-25-14-7-6-11-20(23)25/h1-17,24,30H,18H2,(H,31,34)
InChIKeyFTWMSCKSCFXCJY-UHFFFAOYSA-N
MW490.59 g/mol
LogP5.49
Rot. Bonds6

About N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide

N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 55329126) has the molecular formula C29H22N4O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID55329126
Molecular FormulaC29H22N4O2S
Molecular Weight490.59 g/mol
Exact Mass490.15
IUPAC NameN-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESO=C(NCC(c1cccs1)c1c[nH]c2ccccc12)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C29H22N4O2S/c34-28(27-21-12-4-5-13-22(21)29(35)33(32-27)19-9-2-1-3-10-19)31-18-24(26-15-8-16-36-26)23-17-30-25-14-7-6-11-20(23)25/h1-17,24,30H,18H2,(H,31,34)
InChIKeyFTWMSCKSCFXCJY-UHFFFAOYSA-N
XLogP5.49
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide (CID 55329126) is N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide is O=C(NCC(c1cccs1)c1c[nH]c2ccccc12)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is FTWMSCKSCFXCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2S/c34-28(27-21-12-4-5-13-22(21)29(35)33(32-27)19-9-2-1-3-10-19)31-18-24(26-15-8-16-36-26)23-17-30-25-14-7-6-11-20(23)25/h1-17,24,30H,18H2,(H,31,34).
What are the key properties of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 55329126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).