ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate

C29H31N3O3 — CID 86702354

IUPACethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cncc([C@@H]3CCCN3[C@H](C)c3ccc(OC)cc3)c2)c2ccccc12
InChIInChI=1S/C29H31N3O3/c1-4-35-29(33)26-19-32(28-9-6-5-8-25(26)28)23-16-22(17-30-18-23)27-10-7-15-31(27)20(2)21-11-13-24(34-3)14-12-21/h5-6,8-9,11-14,16-20,27H,4,7,10,15H2,1-3H3/t20-,27+/m1/s1
InChIKeyXTYYPNDMUVTKQY-HRFSGMKKSA-N
MW469.59 g/mol
LogP6.11
Rot. Bonds7

About ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate

ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate (PubChem CID 86702354) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate
PubChem CID86702354
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Nameethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cncc([C@@H]3CCCN3[C@H](C)c3ccc(OC)cc3)c2)c2ccccc12
InChIInChI=1S/C29H31N3O3/c1-4-35-29(33)26-19-32(28-9-6-5-8-25(26)28)23-16-22(17-30-18-23)27-10-7-15-31(27)20(2)21-11-13-24(34-3)14-12-21/h5-6,8-9,11-14,16-20,27H,4,7,10,15H2,1-3H3/t20-,27+/m1/s1
InChIKeyXTYYPNDMUVTKQY-HRFSGMKKSA-N
XLogP6.11
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate?
The IUPAC name of ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate (CID 86702354) is ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate?
The canonical SMILES for ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate is CCOC(=O)c1cn(-c2cncc([C@@H]3CCCN3[C@H](C)c3ccc(OC)cc3)c2)c2ccccc12.
What is the InChIKey of ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate?
The InChIKey is XTYYPNDMUVTKQY-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-4-35-29(33)26-19-32(28-9-6-5-8-25(26)28)23-16-22(17-30-18-23)27-10-7-15-31(27)20(2)21-11-13-24(34-3)14-12-21/h5-6,8-9,11-14,16-20,27H,4,7,10,15H2,1-3H3/t20-,27+/m1/s1.
What are the key properties of ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate?
ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate is sourced from PubChem (CID 86702354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).