6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide

C27H26FN5O — CID 25183484

IUPAC6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide
SMILESCCc1ccc2cc(C(=O)NC3=CCn4c3nc3c4NCCC3)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C27H26FN5O/c1-2-17-8-9-19-15-24(33(23(19)14-17)16-18-5-3-6-20(28)13-18)27(34)31-22-10-12-32-25-21(30-26(22)32)7-4-11-29-25/h3,5-6,8-10,13-15,29H,2,4,7,11-12,16H2,1H3,(H,31,34)
InChIKeyKKESZBCWDNVYBE-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.73
Rot. Bonds5

About 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide

6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide (PubChem CID 25183484) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide
PubChem CID25183484
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide
SMILESCCc1ccc2cc(C(=O)NC3=CCn4c3nc3c4NCCC3)n(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C27H26FN5O/c1-2-17-8-9-19-15-24(33(23(19)14-17)16-18-5-3-6-20(28)13-18)27(34)31-22-10-12-32-25-21(30-26(22)32)7-4-11-29-25/h3,5-6,8-10,13-15,29H,2,4,7,11-12,16H2,1H3,(H,31,34)
InChIKeyKKESZBCWDNVYBE-UHFFFAOYSA-N
XLogP4.73
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide with MolForge

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Related Compounds

5-fluoro-1-[(3-fluorophenyl)methyl]-N-(12-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide
CID 25182729
N-[6-(azetidin-1-yl)-3-pyridinyl]-6-ethyl-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 57431512
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,3,5-trien-5-yl)indole-2-carboxamide
CID 25183053
1-[(3-fluorophenyl)methyl]-6-methyl-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-10-yl)indole-2-carboxamide
CID 66905317
N-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 68929763
1-[(3-fluorophenyl)methyl]-5-methyl-N-(1-methylindol-5-yl)indole-2-carboxamide
CID 69130872
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(6-oxo-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-11-yl)indole-2-carboxamide
CID 25182726
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,7-tetraen-3-yl)indole-2-carboxamide
CID 25182888
N-[6-(azetidin-1-yl)-3-pyridinyl]-5-[ethyl(dimethyl)silyl]-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 66850271
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(4-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)indole-2-carboxamide
CID 57431495
1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-c]pyridine-2-carboxamide
CID 66845803
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(7-hydroxypyrrolo[2,3-b]pyridin-5-yl)indole-2-carboxamide
CID 66846286

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide?
The IUPAC name of 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide (CID 25183484) is 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide.
What is the SMILES notation for 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide?
The canonical SMILES for 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide is CCc1ccc2cc(C(=O)NC3=CCn4c3nc3c4NCCC3)n(Cc3cccc(F)c3)c2c1.
What is the InChIKey of 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide?
The InChIKey is KKESZBCWDNVYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-2-17-8-9-19-15-24(33(23(19)14-17)16-18-5-3-6-20(28)13-18)27(34)31-22-10-12-32-25-21(30-26(22)32)7-4-11-29-25/h3,5-6,8-10,13-15,29H,2,4,7,11-12,16H2,1H3,(H,31,34).
What are the key properties of 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide?
6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-[(3-fluorophenyl)methyl]-N-(2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),4,6-trien-5-yl)indole-2-carboxamide is sourced from PubChem (CID 25183484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).