ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

C21H31N3O3 — CID 163872722

IUPACethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CC[C@@H](N3C(=O)CC4CC=CC=C43)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-2-27-21(26)23-11-7-16(8-12-23)14-22-10-9-18(15-22)24-19-6-4-3-5-17(19)13-20(24)25/h3-4,6,16-18H,2,5,7-15H2,1H3/t17?,18-/m1/s1
InChIKeyPMGAAXNBZYHADA-QRWMCTBCSA-N
MW373.50 g/mol
LogP2.62
Rot. Bonds4

About ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 163872722) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID163872722
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nameethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CC[C@@H](N3C(=O)CC4CC=CC=C43)C2)CC1
InChIInChI=1S/C21H31N3O3/c1-2-27-21(26)23-11-7-16(8-12-23)14-22-10-9-18(15-22)24-19-6-4-3-5-17(19)13-20(24)25/h3-4,6,16-18H,2,5,7-15H2,1H3/t17?,18-/m1/s1
InChIKeyPMGAAXNBZYHADA-QRWMCTBCSA-N
XLogP2.62
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(3R)-3-(5-fluoro-3-methyl-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 71724489
ethyl 4-[[(3S)-3-[(3R)-3-(hydroxymethyl)-3-methyl-2-oxoindol-1-yl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 71724516
ethyl 4-[[(3S)-3-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 72544272
ethyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate
CID 140970250
ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 168708224
ethyl 4-[[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylate
CID 97337654
ethyl (1S,5S)-3-[[(3S)-3-(5-fluoro-2-oxo-3H-indol-1-yl)pyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71724867
ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 15181465
ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 59403066
ethyl 4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168713733
ethyl 4-[[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 155518790
ethyl 4-[4-[(2-fluorophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 113185239

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 163872722) is ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CN2CC[C@@H](N3C(=O)CC4CC=CC=C43)C2)CC1.
What is the InChIKey of ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PMGAAXNBZYHADA-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-2-27-21(26)23-11-7-16(8-12-23)14-22-10-9-18(15-22)24-19-6-4-3-5-17(19)13-20(24)25/h3-4,6,16-18H,2,5,7-15H2,1H3/t17?,18-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-3-(2-oxo-3a,4-dihydro-3H-indol-1-yl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 163872722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).