1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

C22H25ClF2N4O3 — CID 155117349

IUPAC1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESCCCn1ccc(-c2cc(Cl)c(OCC(F)F)c3c2c2c(n3C)CCN(C(=O)CO)C2)n1
InChIInChI=1S/C22H25ClF2N4O3/c1-3-6-29-8-4-16(26-29)13-9-15(23)22(32-12-18(24)25)21-20(13)14-10-28(19(31)11-30)7-5-17(14)27(21)2/h4,8-9,18,30H,3,5-7,10-12H2,1-2H3
InChIKeyMHAUPKOIEWFFFM-UHFFFAOYSA-N
MW466.92 g/mol
LogP3.63
Rot. Bonds7

About 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 155117349) has the molecular formula C22H25ClF2N4O3 and a molecular weight of 466.92 g/mol. Its IUPAC name is 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID155117349
Molecular FormulaC22H25ClF2N4O3
Molecular Weight466.92 g/mol
Exact Mass466.16
IUPAC Name1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESCCCn1ccc(-c2cc(Cl)c(OCC(F)F)c3c2c2c(n3C)CCN(C(=O)CO)C2)n1
InChIInChI=1S/C22H25ClF2N4O3/c1-3-6-29-8-4-16(26-29)13-9-15(23)22(32-12-18(24)25)21-20(13)14-10-28(19(31)11-30)7-5-17(14)27(21)2/h4,8-9,18,30H,3,5-7,10-12H2,1-2H3
InChIKeyMHAUPKOIEWFFFM-UHFFFAOYSA-N
XLogP3.63
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 155117349) is 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is CCCn1ccc(-c2cc(Cl)c(OCC(F)F)c3c2c2c(n3C)CCN(C(=O)CO)C2)n1.
What is the InChIKey of 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
The InChIKey is MHAUPKOIEWFFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N4O3/c1-3-6-29-8-4-16(26-29)13-9-15(23)22(32-12-18(24)25)21-20(13)14-10-28(19(31)11-30)7-5-17(14)27(21)2/h4,8-9,18,30H,3,5-7,10-12H2,1-2H3.
What are the key properties of 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?
1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 466.92 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 155117349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).