3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide

C18H18ClF2N3O2 — CID 175881292

IUPAC3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide
SMILESC=CC(=O)n1c(C)c(Cl)c2c(C3CCCNC3)c(F)c(F)c(C(N)=O)c21
InChIInChI=1S/C18H18ClF2N3O2/c1-3-10(25)24-8(2)14(19)12-11(9-5-4-6-23-7-9)15(20)16(21)13(17(12)24)18(22)26/h3,9,23H,1,4-7H2,2H3,(H2,22,26)
InChIKeyYTXMHDKKJMWBJD-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.27
Rot. Bonds3

About 3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide

3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide (PubChem CID 175881292) has the molecular formula C18H18ClF2N3O2 and a molecular weight of 381.81 g/mol. Its IUPAC name is 3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide.

Molecular Properties

Compound Name3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide
PubChem CID175881292
Molecular FormulaC18H18ClF2N3O2
Molecular Weight381.81 g/mol
Exact Mass381.11
IUPAC Name3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide
SMILESC=CC(=O)n1c(C)c(Cl)c2c(C3CCCNC3)c(F)c(F)c(C(N)=O)c21
InChIInChI=1S/C18H18ClF2N3O2/c1-3-10(25)24-8(2)14(19)12-11(9-5-4-6-23-7-9)15(20)16(21)13(17(12)24)18(22)26/h3,9,23H,1,4-7H2,2H3,(H2,22,26)
InChIKeyYTXMHDKKJMWBJD-UHFFFAOYSA-N
XLogP3.27
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3,5-difluoro-4-piperidin-3-ylphenol
CID 117372322
3-chloro-5-methyl-4-piperidin-3-ylbenzene-1,2-diol
CID 117356245
6-fluoro-1-methyl-7-piperidin-3-yl-2-(trifluoromethyl)-3H-indene-4-carboxamide
CID 158336344
2-fluoro-4-methyl-6-piperidin-3-ylbenzene-1,3-diol
CID 84790142
3-(2-chloro-4,6-dimethylphenyl)piperidine
CID 84789545
7-chloro-4-fluoro-3-methyl-2-piperidin-3-yl-1H-indole
CID 67536330
2-chloro-6-methyl-4-piperidin-3-ylphenol
CID 84690213
2-(cyclopropylmethyl)-4-methyl-5-piperidin-3-ylbenzamide;ethene
CID 177155554
3-(2,6-dimethylphenyl)piperidine;ethane
CID 143178371
2-fluoro-5-methyl-3-piperidin-3-ylphenol
CID 117298905
3-(3-chloro-4-methoxy-2,5,6-trimethylphenyl)piperidine
CID 117116459
3-(4-chloro-2,5-dimethoxy-3,6-dimethylphenyl)piperidine
CID 117456300

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide?
The IUPAC name of 3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide (CID 175881292) is 3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide.
What is the SMILES notation for 3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide?
The canonical SMILES for 3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide is C=CC(=O)n1c(C)c(Cl)c2c(C3CCCNC3)c(F)c(F)c(C(N)=O)c21.
What is the InChIKey of 3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide?
The InChIKey is YTXMHDKKJMWBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O2/c1-3-10(25)24-8(2)14(19)12-11(9-5-4-6-23-7-9)15(20)16(21)13(17(12)24)18(22)26/h3,9,23H,1,4-7H2,2H3,(H2,22,26).
What are the key properties of 3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide?
3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide has a molecular weight of 381.81 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-difluoro-2-methyl-4-piperidin-3-yl-1-prop-2-enoylindole-7-carboxamide is sourced from PubChem (CID 175881292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).