methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate

C23H21FN4O2 — CID 138502950

IUPACmethyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
SMILESCOC(=O)c1cc2c3c(c1)nc(-c1cc4ccc(F)cc4n1CC1CC1)n3CCN2
InChIInChI=1S/C23H21FN4O2/c1-30-23(29)15-8-17-21-18(9-15)26-22(27(21)7-6-25-17)20-10-14-4-5-16(24)11-19(14)28(20)12-13-2-3-13/h4-5,8-11,13,25H,2-3,6-7,12H2,1H3
InChIKeyWMVKZLRWPDNEEV-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.42
Rot. Bonds4

About methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate

methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (PubChem CID 138502950) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
PubChem CID138502950
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Namemethyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
SMILESCOC(=O)c1cc2c3c(c1)nc(-c1cc4ccc(F)cc4n1CC1CC1)n3CCN2
InChIInChI=1S/C23H21FN4O2/c1-30-23(29)15-8-17-21-18(9-15)26-22(27(21)7-6-25-17)20-10-14-4-5-16(24)11-19(14)28(20)12-13-2-3-13/h4-5,8-11,13,25H,2-3,6-7,12H2,1H3
InChIKeyWMVKZLRWPDNEEV-UHFFFAOYSA-N
XLogP4.42
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate with MolForge

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Related Compounds

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1-(cyclopropylmethyl)-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The IUPAC name of methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (CID 138502950) is methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.
What is the SMILES notation for methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The canonical SMILES for methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is COC(=O)c1cc2c3c(c1)nc(-c1cc4ccc(F)cc4n1CC1CC1)n3CCN2.
What is the InChIKey of methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The InChIKey is WMVKZLRWPDNEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-30-23(29)15-8-17-21-18(9-15)26-22(27(21)7-6-25-17)20-10-14-4-5-16(24)11-19(14)28(20)12-13-2-3-13/h4-5,8-11,13,25H,2-3,6-7,12H2,1H3.
What are the key properties of methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(cyclopropylmethyl)-6-fluoroindol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is sourced from PubChem (CID 138502950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).