ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate

C25H28FN3O5 — CID 662125

IUPACethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C25H28FN3O5/c1-5-34-25(31)23-22(18-12-17(26)6-7-19(18)27-23)28-24(30)14(2)29-9-8-15-10-20(32-3)21(33-4)11-16(15)13-29/h6-7,10-12,14,27H,5,8-9,13H2,1-4H3,(H,28,30)
InChIKeyNFVPGJVINOYYRR-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.89
Rot. Bonds7

About ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate

ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 662125) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
PubChem CID662125
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Nameethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C25H28FN3O5/c1-5-34-25(31)23-22(18-12-17(26)6-7-19(18)27-23)28-24(30)14(2)29-9-8-15-10-20(32-3)21(33-4)11-16(15)13-29/h6-7,10-12,14,27H,5,8-9,13H2,1-4H3,(H,28,30)
InChIKeyNFVPGJVINOYYRR-UHFFFAOYSA-N
XLogP3.89
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate with MolForge

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Related Compounds

3-(3-(3,4-Dimethoxyphenyl)acrylamido)-1H-indole-2-carboxylic acid
CID 2001253
5,6-dimethoxy-3-[[(3-methoxyphenyl)-oxomethyl]amino]-1H-indole-2-carboxylic acid methyl ester
CID 660254
ethyl 3-acetamido-5-methoxy-1H-indole-2-carboxylate
CID 645049
ethyl 3-[(1,4-dioxa-8-azaspiro[4.5]dec-8-ylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 658909
ethyl 3-[(1,3-benzodioxol-5-ylcarbonyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 662344
methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
CID 662670
methyl 4-methoxy-3-[(morpholin-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 664620
methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 664938
3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester
CID 664991
methyl 3-({[4-(2-methoxyphenyl)piperazin-1-yl]acetyl}amino)-4-methyl-1H-indole-2-carboxylate
CID 665218
3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxoethyl]amino]-5-ethoxy-1H-indole-2-carboxylic acid ethyl ester
CID 665255
ethyl 5-ethoxy-3-{[(3-methylpiperidin-1-yl)acetyl]amino}-1H-indole-2-carboxylate
CID 665274

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate (CID 662125) is ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)C(C)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is NFVPGJVINOYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-5-34-25(31)23-22(18-12-17(26)6-7-19(18)27-23)28-24(30)14(2)29-9-8-15-10-20(32-3)21(33-4)11-16(15)13-29/h6-7,10-12,14,27H,5,8-9,13H2,1-4H3,(H,28,30).
What are the key properties of ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 469.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 662125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).