1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C20H21F2N3O — CID 145074670

IUPAC1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)C1Cc2c([nH]c3ccccc23)CN1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H15N3O.C7H6F2/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11;1-5-2-6(8)4-7(9)3-5/h2-5,11,15-16H,6-7H2,1H3,(H,14,17);2-4H,1H3
InChIKeyZSQCRDCLDYSIGU-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.20
Rot. Bonds1

About 1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 145074670) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID145074670
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)C1Cc2c([nH]c3ccccc23)CN1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H15N3O.C7H6F2/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11;1-5-2-6(8)4-7(9)3-5/h2-5,11,15-16H,6-7H2,1H3,(H,14,17);2-4H,1H3
InChIKeyZSQCRDCLDYSIGU-UHFFFAOYSA-N
XLogP3.20
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 13129434
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
(3S)-N-[(1S,2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]cyclohexyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 122203819
(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15573652
1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074597
methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
CID 71676818
(2S)-2-[[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]butanediamide
CID 67917373
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183119
4-bromo-2-fluoro-1-methoxybenzene;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 145074632
(1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 121344423
1,3-benzodioxole;(3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 142183175
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 145074670) is 1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is CNC(=O)C1Cc2c([nH]c3ccccc23)CN1.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is ZSQCRDCLDYSIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O.C7H6F2/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11;1-5-2-6(8)4-7(9)3-5/h2-5,11,15-16H,6-7H2,1H3,(H,14,17);2-4H,1H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 357.40 g/mol, XLogP of 3.20, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 145074670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).