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

C17H13Cl2FN4O — CID 169197138

IUPAC(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone
SMILESCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(F)cn1
InChIInChI=1S/C17H13Cl2FN4O/c1-8-13-10-2-3-11(18)14(19)15(10)23-12(13)4-5-24(8)17(25)16-21-6-9(20)7-22-16/h2-3,6-8,23H,4-5H2,1H3
InChIKeyYGKIEVCURXEKLS-UHFFFAOYSA-N
MW379.22 g/mol
LogP4.16
Rot. Bonds1

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

(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone (PubChem CID 169197138) has the molecular formula C17H13Cl2FN4O and a molecular weight of 379.22 g/mol. Its IUPAC name is (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone.

Molecular Properties

Compound Name(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone
PubChem CID169197138
Molecular FormulaC17H13Cl2FN4O
Molecular Weight379.22 g/mol
Exact Mass378.05
IUPAC Name(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone
SMILESCC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(F)cn1
InChIInChI=1S/C17H13Cl2FN4O/c1-8-13-10-2-3-11(18)14(19)15(10)23-12(13)4-5-24(8)17(25)16-21-6-9(20)7-22-16/h2-3,6-8,23H,4-5H2,1H3
InChIKeyYGKIEVCURXEKLS-UHFFFAOYSA-N
XLogP4.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 54.16
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

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
cGAS-IN-4
CID 169197386
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
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(dimethylamino)ethanone
CID 44440229
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide
CID 164612914
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]prop-2-enamide
CID 134560651
US20230391786, Example 325
CID 170795270

Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone?
The IUPAC name of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone (CID 169197138) is (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone.
What is the SMILES notation for (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone?
The canonical SMILES for (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone is CC1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(F)cn1.
What is the InChIKey of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone?
The InChIKey is YGKIEVCURXEKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4O/c1-8-13-10-2-3-11(18)14(19)15(10)23-12(13)4-5-24(8)17(25)16-21-6-9(20)7-22-16/h2-3,6-8,23H,4-5H2,1H3.
What are the key properties of (6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone?
(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone has a molecular weight of 379.22 g/mol, XLogP of 4.16, 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-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-fluoropyrimidin-2-yl)methanone is sourced from PubChem (CID 169197138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).