ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate

C24H25FN4O4 — CID 131664656

IUPACethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CC2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C24H25FN4O4/c1-2-33-24(32)23-22(17-9-16(25)6-7-18(17)26-23)27-20(30)13-28-10-14-8-15(12-28)19-4-3-5-21(31)29(19)11-14/h3-7,9,14-15,26H,2,8,10-13H2,1H3,(H,27,30)/t14?,15-/m0/s1
InChIKeySMJUTDPWVSPTSJ-LOACHALJSA-N
MW452.49 g/mol
LogP2.70
Rot. Bonds5

About ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate

ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 131664656) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID131664656
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Nameethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CC2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C24H25FN4O4/c1-2-33-24(32)23-22(17-9-16(25)6-7-18(17)26-23)27-20(30)13-28-10-14-8-15(12-28)19-4-3-5-21(31)29(19)11-14/h3-7,9,14-15,26H,2,8,10-13H2,1H3,(H,27,30)/t14?,15-/m0/s1
InChIKeySMJUTDPWVSPTSJ-LOACHALJSA-N
XLogP2.70
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate
CID 4203156
ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
CID 2002434
ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 50903929
11-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3752595
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide
CID 171153341
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328
N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
CID 98082944
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 98201809
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4301589
N-(5-ethyl-1,3-thiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide
CID 20975233

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 131664656) is ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CC2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is SMJUTDPWVSPTSJ-LOACHALJSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-2-33-24(32)23-22(17-9-16(25)6-7-18(17)26-23)27-20(30)13-28-10-14-8-15(12-28)19-4-3-5-21(31)29(19)11-14/h3-7,9,14-15,26H,2,8,10-13H2,1H3,(H,27,30)/t14?,15-/m0/s1.
What are the key properties of ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate?
ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 131664656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).