ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate

C26H29FN2O2 — CID 161261662

IUPACethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3c(cc12)CN=C3C
InChIInChI=1S/C26H29FN2O2/c1-6-31-25(30)10-8-20-22-12-18-14-28-17(5)21(18)13-24(22)29(26(20)15(2)3)19-7-9-23(27)16(4)11-19/h7,9,11-13,15H,6,8,10,14H2,1-5H3
InChIKeyQWIIFEHQFKRSHN-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.02
Rot. Bonds6

About ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate

ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate (PubChem CID 161261662) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate
PubChem CID161261662
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Nameethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3c(cc12)CN=C3C
InChIInChI=1S/C26H29FN2O2/c1-6-31-25(30)10-8-20-22-12-18-14-28-17(5)21(18)13-24(22)29(26(20)15(2)3)19-7-9-23(27)16(4)11-19/h7,9,11-13,15H,6,8,10,14H2,1-5H3
InChIKeyQWIIFEHQFKRSHN-UHFFFAOYSA-N
XLogP6.02
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid
CID 156877155
3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 146486351
3-[4-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid
CID 157496698
(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 166782505
3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid
CID 156877275
2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile
CID 169303399
3-[5-(4-fluorophenyl)-6-propan-2-yl-2H-pyrrolo[2,3-f]benzotriazol-7-yl]propanoic acid
CID 146522088
(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
CID 156877388
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid
CID 156877433
3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid
CID 146486304
(2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166782458
ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate
CID 156728230

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate (CID 161261662) is ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate is CCOC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3c(cc12)CN=C3C.
What is the InChIKey of ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate?
The InChIKey is QWIIFEHQFKRSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-6-31-25(30)10-8-20-22-12-18-14-28-17(5)21(18)13-24(22)29(26(20)15(2)3)19-7-9-23(27)16(4)11-19/h7,9,11-13,15H,6,8,10,14H2,1-5H3.
What are the key properties of ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate?
ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate has a molecular weight of 420.53 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-fluoro-3-methylphenyl)-7-methyl-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoate is sourced from PubChem (CID 161261662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).