benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C23H22N4O3 — CID 86300636

IUPACbenzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=CC(=O)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)CC1
InChIInChI=1S/C23H22N4O3/c1-2-21(28)27-10-8-17(9-11-27)20-14-25-22-19(20)12-18(13-24-22)26-23(29)30-15-16-6-4-3-5-7-16/h2-8,12-14H,1,9-11,15H2,(H,24,25)(H,26,29)
InChIKeyXDKONZPEHOIMHE-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.11
Rot. Bonds5

About benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300636) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300636
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Namebenzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=CC(=O)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)CC1
InChIInChI=1S/C23H22N4O3/c1-2-21(28)27-10-8-17(9-11-27)20-14-25-22-19(20)12-18(13-24-22)26-23(29)30-15-16-6-4-3-5-7-16/h2-8,12-14H,1,9-11,15H2,(H,24,25)(H,26,29)
InChIKeyXDKONZPEHOIMHE-UHFFFAOYSA-N
XLogP4.11
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300636) is benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is C=CC(=O)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)CC1.
What is the InChIKey of benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is XDKONZPEHOIMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-2-21(28)27-10-8-17(9-11-27)20-14-25-22-19(20)12-18(13-24-22)26-23(29)30-15-16-6-4-3-5-7-16/h2-8,12-14H,1,9-11,15H2,(H,24,25)(H,26,29).
What are the key properties of benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 402.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).