N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide

C22H22ClN3OS — CID 59161214

IUPACN-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCc2c(c3cc(C#N)ccc3n2Cc2ccc(Cl)s2)C1
InChIInChI=1S/C22H22ClN3OS/c1-13(2)22(27)25-15-4-7-20-18(10-15)17-9-14(11-24)3-6-19(17)26(20)12-16-5-8-21(23)28-16/h3,5-6,8-9,13,15H,4,7,10,12H2,1-2H3,(H,25,27)
InChIKeyBLQSWNWTJUGIAA-UHFFFAOYSA-N
MW411.96 g/mol
LogP4.91
Rot. Bonds4

About N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide

N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (PubChem CID 59161214) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
PubChem CID59161214
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC NameN-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCc2c(c3cc(C#N)ccc3n2Cc2ccc(Cl)s2)C1
InChIInChI=1S/C22H22ClN3OS/c1-13(2)22(27)25-15-4-7-20-18(10-15)17-9-14(11-24)3-6-19(17)26(20)12-16-5-8-21(23)28-16/h3,5-6,8-9,13,15H,4,7,10,12H2,1-2H3,(H,25,27)
InChIKeyBLQSWNWTJUGIAA-UHFFFAOYSA-N
XLogP4.91
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (CID 59161214) is N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is CC(C)C(=O)NC1CCc2c(c3cc(C#N)ccc3n2Cc2ccc(Cl)s2)C1.
What is the InChIKey of N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The InChIKey is BLQSWNWTJUGIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-13(2)22(27)25-15-4-7-20-18(10-15)17-9-14(11-24)3-6-19(17)26(20)12-16-5-8-21(23)28-16/h3,5-6,8-9,13,15H,4,7,10,12H2,1-2H3,(H,25,27).
What are the key properties of N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide has a molecular weight of 411.96 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 59161214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).