5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide

C24H22FN3O2 — CID 121293846

IUPAC5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide
SMILESC=CC(=O)N1CC2CC2c2c(-c3c(F)cc(C(N)=O)c4[nH]c(C)c(C)c34)cccc21
InChIInChI=1S/C24H22FN3O2/c1-4-19(29)28-10-13-8-15(13)21-14(6-5-7-18(21)28)22-17(25)9-16(24(26)30)23-20(22)11(2)12(3)27-23/h4-7,9,13,15,27H,1,8,10H2,2-3H3,(H2,26,30)
InChIKeyKKPNPFDLYKBXHE-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.33
Rot. Bonds3

About 5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide

5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide (PubChem CID 121293846) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide
PubChem CID121293846
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide
SMILESC=CC(=O)N1CC2CC2c2c(-c3c(F)cc(C(N)=O)c4[nH]c(C)c(C)c34)cccc21
InChIInChI=1S/C24H22FN3O2/c1-4-19(29)28-10-13-8-15(13)21-14(6-5-7-18(21)28)22-17(25)9-16(24(26)30)23-20(22)11(2)12(3)27-23/h4-7,9,13,15,27H,1,8,10H2,2-3H3,(H2,26,30)
InChIKeyKKPNPFDLYKBXHE-UHFFFAOYSA-N
XLogP4.33
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2,3-dimethyl-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzothiazin-8-yl)-1H-indole-7-carboxamide
CID 121294063
5-fluoro-2,3-dimethyl-4-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1H-indole-7-carboxamide
CID 121294038
5-fluoro-2-(4-fluorophenyl)-3-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-1H-indole-7-carboxamide
CID 121294159
5-fluoro-2,3-dimethyl-4-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121294067
5-fluoro-2,3-dimethyl-4-(1-prop-2-enoyl-2,5-dihydropyrrol-3-yl)-1H-indole-7-carboxylic acid
CID 175764617
5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 175880830
2,3-dimethyl-4-(1-prop-2-enoylpyrrolidin-3-yl)-1H-indole-7-carboxamide
CID 121293914
4-[(5S)-5-aminocyclohexen-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
CID 164585782
3-fluoro-4-[(1S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-5-yl]-9H-fluorene-1-carboxamide
CID 148905848
5-fluoro-2,3-dimethyl-4-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indole-7-carboxamide
CID 121293797
4-[(5S)-5-aminocyclohexen-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;hydrochloride
CID 164585861
3,6,6-trifluoro-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-5,7,8,9-tetrahydrocarbazole-1-carboxamide
CID 130362836

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide (CID 121293846) is 5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide is C=CC(=O)N1CC2CC2c2c(-c3c(F)cc(C(N)=O)c4[nH]c(C)c(C)c34)cccc21.
What is the InChIKey of 5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide?
The InChIKey is KKPNPFDLYKBXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-4-19(29)28-10-13-8-15(13)21-14(6-5-7-18(21)28)22-17(25)9-16(24(26)30)23-20(22)11(2)12(3)27-23/h4-7,9,13,15,27H,1,8,10H2,2-3H3,(H2,26,30).
What are the key properties of 5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide?
5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethyl-4-(3-prop-2-enoyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-7-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 121293846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).