ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate

C21H22N2O2 — CID 143475478

IUPACethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate
SMILESC=Cc1[nH]cc(C(CC(=O)OCC)c2ccc3cc[nH]c3c2)c1C=C
InChIInChI=1S/C21H22N2O2/c1-4-16-18(13-23-19(16)5-2)17(12-21(24)25-6-3)15-8-7-14-9-10-22-20(14)11-15/h4-5,7-11,13,17,22-23H,1-2,6,12H2,3H3
InChIKeyGMQWBOKGNAKJID-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.87
Rot. Bonds7

About ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate

ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate (PubChem CID 143475478) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate
PubChem CID143475478
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate
SMILESC=Cc1[nH]cc(C(CC(=O)OCC)c2ccc3cc[nH]c3c2)c1C=C
InChIInChI=1S/C21H22N2O2/c1-4-16-18(13-23-19(16)5-2)17(12-21(24)25-6-3)15-8-7-14-9-10-22-20(14)11-15/h4-5,7-11,13,17,22-23H,1-2,6,12H2,3H3
InChIKeyGMQWBOKGNAKJID-UHFFFAOYSA-N
XLogP4.87
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate
CID 171225204
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride
CID 171241467
ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride
CID 171241471
ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate
CID 172609088
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405
(1R)-1-(1H-indol-6-yl)-2-methylbutan-1-amine
CID 171205624
(1R,2S)-1-amino-1-(1H-indol-6-yl)pentan-2-ol
CID 171262620
(1S,2R)-1-amino-1-(1H-indol-6-yl)pentan-2-ol
CID 171268293
(1S,2R)-1-amino-1-(1H-indol-6-yl)propan-2-ol
CID 131064485
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
3-amino-1-(1H-indol-6-yl)propane-1,2-diol
CID 170828204

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate?
The IUPAC name of ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate (CID 143475478) is ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate.
What is the SMILES notation for ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate?
The canonical SMILES for ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate is C=Cc1[nH]cc(C(CC(=O)OCC)c2ccc3cc[nH]c3c2)c1C=C.
What is the InChIKey of ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate?
The InChIKey is GMQWBOKGNAKJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-16-18(13-23-19(16)5-2)17(12-21(24)25-6-3)15-8-7-14-9-10-22-20(14)11-15/h4-5,7-11,13,17,22-23H,1-2,6,12H2,3H3.
What are the key properties of ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate?
ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate has a molecular weight of 334.42 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate is sourced from PubChem (CID 143475478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).