3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one

C26H27ClN4O2 — CID 93056168

IUPAC3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C26H27ClN4O2/c1-17-9-10-22-20(12-17)24-25(31(22)15-23(32)29-11-5-6-18(2)13-29)26(33)30(16-28-24)14-19-7-3-4-8-21(19)27/h3-4,7-10,12,16,18H,5-6,11,13-15H2,1-2H3/t18-/m0/s1
InChIKeyVEJWLMPMSZBRJT-SFHVURJKSA-N
MW462.98 g/mol
LogP4.62
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one

3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one (PubChem CID 93056168) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
PubChem CID93056168
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C26H27ClN4O2/c1-17-9-10-22-20(12-17)24-25(31(22)15-23(32)29-11-5-6-18(2)13-29)26(33)30(16-28-24)14-19-7-3-4-8-21(19)27/h3-4,7-10,12,16,18H,5-6,11,13-15H2,1-2H3/t18-/m0/s1
InChIKeyVEJWLMPMSZBRJT-SFHVURJKSA-N
XLogP4.62
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-chlorophenyl)methyl]-8-fluoro-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one
CID 93056154
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53026351
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-methylphenyl)acetamide
CID 53026350
2-[3-[(2-chlorophenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 53022791
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(3-methylbutyl)acetamide
CID 53026205
3,5-bis[(2-chlorophenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026433
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
2-[3-[(2-chlorophenyl)methyl]-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl]-N-(2-fluorophenyl)acetamide
CID 53026186
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
2-[(2-chlorophenyl)methylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 108997960
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 53025985
1-[(4-chlorophenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 92867317

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one (CID 93056168) is 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one is Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)N1CCC[C@H](C)C1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is VEJWLMPMSZBRJT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-17-9-10-22-20(12-17)24-25(31(22)15-23(32)29-11-5-6-18(2)13-29)26(33)30(16-28-24)14-19-7-3-4-8-21(19)27/h3-4,7-10,12,16,18H,5-6,11,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one?
3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 462.98 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-8-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 93056168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).