ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate

C20H21N3O4 — CID 135395667

IUPACethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ncccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21N3O4/c1-2-26-19(24)17(11-15-12-22-18-16(15)9-6-10-21-18)23-20(25)27-13-14-7-4-3-5-8-14/h3-10,12,17H,2,11,13H2,1H3,(H,21,22)(H,23,25)
InChIKeyFUNSGPMDALRKEZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.96
Rot. Bonds7

About ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate

ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate (PubChem CID 135395667) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
PubChem CID135395667
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Nameethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ncccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21N3O4/c1-2-26-19(24)17(11-15-12-22-18-16(15)9-6-10-21-18)23-20(25)27-13-14-7-4-3-5-8-14/h3-10,12,17H,2,11,13H2,1H3,(H,21,22)(H,23,25)
InChIKeyFUNSGPMDALRKEZ-UHFFFAOYSA-N
XLogP2.96
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 99658003
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
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benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
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(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The IUPAC name of ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate (CID 135395667) is ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate.
What is the SMILES notation for ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The canonical SMILES for ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate is CCOC(=O)C(Cc1c[nH]c2ncccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The InChIKey is FUNSGPMDALRKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-26-19(24)17(11-15-12-22-18-16(15)9-6-10-21-18)23-20(25)27-13-14-7-4-3-5-8-14/h3-10,12,17H,2,11,13H2,1H3,(H,21,22)(H,23,25).
What are the key properties of ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate has a molecular weight of 367.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate is sourced from PubChem (CID 135395667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).