(7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone

C18H16ClFN4O2 — CID 169196992

IUPAC(7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2CCc3[nH]c4c(F)c(Cl)ccc4c3C2C)nc1
InChIInChI=1S/C18H16ClFN4O2/c1-9-14-11-3-4-12(19)15(20)16(11)23-13(14)5-6-24(9)18(25)17-21-7-10(26-2)8-22-17/h3-4,7-9,23H,5-6H2,1-2H3
InChIKeyQRGHNCSMFKUQFE-UHFFFAOYSA-N
MW374.80 g/mol
LogP3.52
Rot. Bonds2

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

(7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 169196992) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is (7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name(7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
PubChem CID169196992
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name(7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2CCc3[nH]c4c(F)c(Cl)ccc4c3C2C)nc1
InChIInChI=1S/C18H16ClFN4O2/c1-9-14-11-3-4-12(19)15(20)16(11)23-13(14)5-6-24(9)18(25)17-21-7-10(26-2)8-22-17/h3-4,7-9,23H,5-6H2,1-2H3
InChIKeyQRGHNCSMFKUQFE-UHFFFAOYSA-N
XLogP3.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

BMS-181101 free base
CID 177836
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
2-((S)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-N-methylacetamide
CID 44440222
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
Bms 181101
CID 177835
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-((2-(dimethylamino)ethyl)(methyl)amino)pyrimidin-2-yl)methanone
CID 169197011
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(pyrimidin-2-yl)methanone
CID 169197054
(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methoxypyrimidin-2-yl)methanone
CID 169197094

Frequently Asked Questions

What is the IUPAC name of (7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The IUPAC name of (7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone (CID 169196992) is (7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for (7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for (7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone is COc1cnc(C(=O)N2CCc3[nH]c4c(F)c(Cl)ccc4c3C2C)nc1.
What is the InChIKey of (7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is QRGHNCSMFKUQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c1-9-14-11-3-4-12(19)15(20)16(11)23-13(14)5-6-24(9)18(25)17-21-7-10(26-2)8-22-17/h3-4,7-9,23H,5-6H2,1-2H3.
What are the key properties of (7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
(7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 374.80 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-6-fluoro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 169196992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).