(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone

C17H14Cl2N4O — CID 169197216

IUPAC(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIInChI=1S/C17H14Cl2N4O/c1-9-6-20-16(21-7-9)17(24)23-5-4-13-11(8-23)10-2-3-12(18)14(19)15(10)22-13/h2-3,6-7,22H,4-5,8H2,1H3
InChIKeyUEBZPUJJRMEENY-UHFFFAOYSA-N
MW361.23 g/mol
LogP3.77
Rot. Bonds1

About (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone

(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone (PubChem CID 169197216) has the molecular formula C17H14Cl2N4O and a molecular weight of 361.23 g/mol. Its IUPAC name is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone.

Molecular Properties

Compound Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone
PubChem CID169197216
Molecular FormulaC17H14Cl2N4O
Molecular Weight361.23 g/mol
Exact Mass360.05
IUPAC Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIInChI=1S/C17H14Cl2N4O/c1-9-6-20-16(21-7-9)17(24)23-5-4-13-11(8-23)10-2-3-12(18)14(19)15(10)22-13/h2-3,6-7,22H,4-5,8H2,1H3
InChIKeyUEBZPUJJRMEENY-UHFFFAOYSA-N
XLogP3.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
1-(3,4-dichlorophenyl)-3-[(Z)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(1H-indol-3-yl)ethyl]amino}methylidene]urea
CID 2030568
2-((R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-N-methylacetamide
CID 44440224
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(methylamino)ethanone
CID 44440228
4-Amino-N-(3,4-dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142022
cGAS-IN-4
CID 169197386
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide
CID 10346423
N-(2-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-oxoethyl)acetamide
CID 11560956
(3S)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-N-ethylpiperidine-1-carboxamide
CID 44440221
2-((S)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-N-methylacetamide
CID 44440222
(3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-N-ethylpiperidine-1-carboxamide
CID 44440223
2-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-N-methylacetamide
CID 44440225

Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone?
The IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone (CID 169197216) is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone.
What is the SMILES notation for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone?
The canonical SMILES for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone is Cc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1.
What is the InChIKey of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone?
The InChIKey is UEBZPUJJRMEENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O/c1-9-6-20-16(21-7-9)17(24)23-5-4-13-11(8-23)10-2-3-12(18)14(19)15(10)22-13/h2-3,6-7,22H,4-5,8H2,1H3.
What are the key properties of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone?
(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone has a molecular weight of 361.23 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methylpyrimidin-2-yl)methanone is sourced from PubChem (CID 169197216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).