N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide

C17H17ClFN3O2 — CID 166411517

IUPACN-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1CCc2c(c3ccc(Cl)c(F)c3n2C)C1
InChIInChI=1S/C17H17ClFN3O2/c1-3-14(23)20-8-15(24)22-7-6-13-11(9-22)10-4-5-12(18)16(19)17(10)21(13)2/h3-5H,1,6-9H2,2H3,(H,20,23)
InChIKeyUNPLTXZJASIKOH-UHFFFAOYSA-N
MW349.79 g/mol
LogP2.16
Rot. Bonds3

About N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide

N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide (PubChem CID 166411517) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide
PubChem CID166411517
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC NameN-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1CCc2c(c3ccc(Cl)c(F)c3n2C)C1
InChIInChI=1S/C17H17ClFN3O2/c1-3-14(23)20-8-15(24)22-7-6-13-11(9-22)10-4-5-12(18)16(19)17(10)21(13)2/h3-5H,1,6-9H2,2H3,(H,20,23)
InChIKeyUNPLTXZJASIKOH-UHFFFAOYSA-N
XLogP2.16
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801009
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
1-[(4-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801076
3-(2-{4-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-1,1-dimethyl-urea
CID 10321160
4-(4-chlorophenyl)-1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194850
4-(4-chlorophenyl)-1-(9-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2(1H)-one
CID 52942795
6-(4-Chloro-phenyl)-8-fluoro-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 90035906
(E)-2-acetamido-3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1552974
3-[2-(4-Chloro-phenyl)-1H-indol-3-yl]-N,N-dipropyl-acrylamide
CID 10474935
N-(5-Chloro-2-methylphenyl)-N'-[2-(2,3-dihydro-1H-indol-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017425
(2E)-3-(1-benzyl-2-methyl-1H-indol-3-yl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 15991167
2-acetyl-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10496241

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide (CID 166411517) is N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)N1CCc2c(c3ccc(Cl)c(F)c3n2C)C1.
What is the InChIKey of N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide?
The InChIKey is UNPLTXZJASIKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c1-3-14(23)20-8-15(24)22-7-6-13-11(9-22)10-4-5-12(18)16(19)17(10)21(13)2/h3-5H,1,6-9H2,2H3,(H,20,23).
What are the key properties of N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide?
N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide has a molecular weight of 349.79 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-6-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 166411517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).