12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one

C21H19ClFN5O2 — CID 155259928

IUPAC12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one
SMILESCN1C(=O)c2c3c(nn2CC12CC2)CCN(C(=O)c1cc2cc(F)c(Cl)cc2[nH]1)C3
InChIInChI=1S/C21H19ClFN5O2/c1-26-20(30)18-12-9-27(5-2-15(12)25-28(18)10-21(26)3-4-21)19(29)17-7-11-6-14(23)13(22)8-16(11)24-17/h6-8,24H,2-5,9-10H2,1H3
InChIKeyCEFTXNREIMJONT-UHFFFAOYSA-N
MW427.87 g/mol
LogP2.97
Rot. Bonds1

About 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one

12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one (PubChem CID 155259928) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one
PubChem CID155259928
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one
SMILESCN1C(=O)c2c3c(nn2CC12CC2)CCN(C(=O)c1cc2cc(F)c(Cl)cc2[nH]1)C3
InChIInChI=1S/C21H19ClFN5O2/c1-26-20(30)18-12-9-27(5-2-15(12)25-28(18)10-21(26)3-4-21)19(29)17-7-11-6-14(23)13(22)8-16(11)24-17/h6-8,24H,2-5,9-10H2,1H3
InChIKeyCEFTXNREIMJONT-UHFFFAOYSA-N
XLogP2.97
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-4-methyl-3-oxospiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-12-carboxamide
CID 155262214
(5,6-difluoro-1H-indol-2-yl)-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone
CID 142576493
4-methyl-12-[1-[4-(trifluoromethyl)-1H-indol-2-yl]ethyl]spiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one
CID 165164864
12-[(3-chloro-4-fluorophenyl)carbamoyl]-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylic acid
CID 145434948
methyl 4-[(3-chloro-4-fluorophenyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-12-carboxylate
CID 145435046
5-(5,6-difluoro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 142576831
N-(3-chloro-4-fluorophenyl)-11,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670656
(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-(4-chloro-6-fluoro-1H-indol-2-yl)methanone
CID 150805748
N-(3-chloro-4-fluorophenyl)-11-(1-hydroxybutyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434936
N-(3-chloro-4-fluorophenyl)-11-(3,3-difluoro-1-hydroxypropyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434861
N-(3-cyano-4-fluorophenyl)-11,11,13-trimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435035
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-piperidin-1-yl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435090

Frequently Asked Questions

What is the IUPAC name of 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one?
The IUPAC name of 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one (CID 155259928) is 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one.
What is the SMILES notation for 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one?
The canonical SMILES for 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one is CN1C(=O)c2c3c(nn2CC12CC2)CCN(C(=O)c1cc2cc(F)c(Cl)cc2[nH]1)C3.
What is the InChIKey of 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one?
The InChIKey is CEFTXNREIMJONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-26-20(30)18-12-9-27(5-2-15(12)25-28(18)10-21(26)3-4-21)19(29)17-7-11-6-14(23)13(22)8-16(11)24-17/h6-8,24H,2-5,9-10H2,1H3.
What are the key properties of 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one?
12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one has a molecular weight of 427.87 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(6-chloro-5-fluoro-1H-indole-2-carbonyl)-4-methylspiro[4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5,1'-cyclopropane]-3-one is sourced from PubChem (CID 155259928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).