ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

C22H31N3O4 — CID 71528089

IUPACethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)(OC)CC1
InChIInChI=1S/C22H31N3O4/c1-3-29-21(27)24-12-9-22(28-2,10-13-24)16-23-11-8-18(15-23)25-19-7-5-4-6-17(19)14-20(25)26/h4-7,18H,3,8-16H2,1-2H3/t18-/m0/s1
InChIKeyUVNKKPKCQPPWPY-SFHVURJKSA-N
MW401.51 g/mol
LogP2.29
Rot. Bonds5

About ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 71528089) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID71528089
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nameethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)(OC)CC1
InChIInChI=1S/C22H31N3O4/c1-3-29-21(27)24-12-9-22(28-2,10-13-24)16-23-11-8-18(15-23)25-19-7-5-4-6-17(19)14-20(25)26/h4-7,18H,3,8-16H2,1-2H3/t18-/m0/s1
InChIKeyUVNKKPKCQPPWPY-SFHVURJKSA-N
XLogP2.29
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 71528089) is ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)(OC)CC1.
What is the InChIKey of ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is UVNKKPKCQPPWPY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-3-29-21(27)24-12-9-22(28-2,10-13-24)16-23-11-8-18(15-23)25-19-7-5-4-6-17(19)14-20(25)26/h4-7,18H,3,8-16H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-4-[[(3S)-3-(2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71528089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).