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

C16H12Cl2N4O — CID 169197054

IUPAC(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIInChI=1S/C16H12Cl2N4O/c17-11-3-2-9-10-8-22(16(23)15-19-5-1-6-20-15)7-4-12(10)21-14(9)13(11)18/h1-3,5-6,21H,4,7-8H2
InChIKeyUQEAICYWSTXPSJ-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.46
Rot. Bonds1

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

(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone (PubChem CID 169197054) has the molecular formula C16H12Cl2N4O and a molecular weight of 347.21 g/mol. Its IUPAC name is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone
PubChem CID169197054
Molecular FormulaC16H12Cl2N4O
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIInChI=1S/C16H12Cl2N4O/c17-11-3-2-9-10-8-22(16(23)15-19-5-1-6-20-15)7-4-12(10)21-14(9)13(11)18/h1-3,5-6,21H,4,7-8H2
InChIKeyUQEAICYWSTXPSJ-UHFFFAOYSA-N
XLogP3.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.46
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-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393372
1-(3,4-dichlorophenyl)-3-[(Z)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(1H-indol-3-yl)ethyl]amino}methylidene]urea
CID 2030568
2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-N-pyridin-4-ylacetamide
CID 14390374
1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-chloro-1H-indol-2-ylmethyl)-piperazin-2-one
CID 44383629
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
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(3-chlorophenyl)acetamide
CID 46868504
Btk IN-1
CID 50924632
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3,5-dichlorophenylamino)acetamide
CID 51001247
2-(3,5-dichloroanilino)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 68064279

Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone?
The IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone (CID 169197054) is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone.
What is the SMILES notation for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone?
The canonical SMILES for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1.
What is the InChIKey of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone?
The InChIKey is UQEAICYWSTXPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O/c17-11-3-2-9-10-8-22(16(23)15-19-5-1-6-20-15)7-4-12(10)21-14(9)13(11)18/h1-3,5-6,21H,4,7-8H2.
What are the key properties of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone?
(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-pyrimidin-2-ylmethanone has a molecular weight of 347.21 g/mol, XLogP of 3.46, 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)-pyrimidin-2-ylmethanone is sourced from PubChem (CID 169197054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).