9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one

C17H19ClN4O — CID 665501

IUPAC9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3cccc(Cl)c3c2ncn1CCN1CCCCC1
InChIInChI=1S/C17H19ClN4O/c18-12-5-4-6-13-14(12)15-16(20-13)17(23)22(11-19-15)10-9-21-7-2-1-3-8-21/h4-6,11,20H,1-3,7-10H2
InChIKeyKWCXMEVQZVHDRD-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.02
Rot. Bonds3

About 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one

9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 665501) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID665501
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3cccc(Cl)c3c2ncn1CCN1CCCCC1
InChIInChI=1S/C17H19ClN4O/c18-12-5-4-6-13-14(12)15-16(20-13)17(23)22(11-19-15)10-9-21-7-2-1-3-8-21/h4-6,11,20H,1-3,7-10H2
InChIKeyKWCXMEVQZVHDRD-UHFFFAOYSA-N
XLogP3.02
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Jnj-7777120
CID 4908365
(5-chloro-1H-indol-2-yl)(piperazino)methanone
CID 21638785
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10456166
3-{2-[4-(2-Chloro-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrimido[5,4-b]indole-2,4-dione
CID 15054191
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-1H-indole-2-carboxamide
CID 42626103
N-[(3S)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
CID 130431288
N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
CID 130431289
N-[(3R)-4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
CID 130431315
N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 130431337
2-Chlororutaecarpine
CID 135492463
5-chloro-2-(piperidine-1-carbonyl)-1H-indole
CID 3939214

Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 665501) is 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3cccc(Cl)c3c2ncn1CCN1CCCCC1.
What is the InChIKey of 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is KWCXMEVQZVHDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-12-5-4-6-13-14(12)15-16(20-13)17(23)22(11-19-15)10-9-21-7-2-1-3-8-21/h4-6,11,20H,1-3,7-10H2.
What are the key properties of 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 330.82 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 665501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).