benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate

C19H21N3O4 — CID 171889553

IUPACbenzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccnc2[nH]ccc12)OCc1ccccc1
InChIInChI=1S/C19H21N3O4/c23-16(17(24)14-6-9-20-18-15(14)7-10-21-18)8-11-22-19(25)26-12-13-4-2-1-3-5-13/h1-7,9-10,16-17,23-24H,8,11-12H2,(H,20,21)(H,22,25)
InChIKeyFPKFIZYLSROWJW-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.27
Rot. Bonds7

About benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate

benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate (PubChem CID 171889553) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate
PubChem CID171889553
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccnc2[nH]ccc12)OCc1ccccc1
InChIInChI=1S/C19H21N3O4/c23-16(17(24)14-6-9-20-18-15(14)7-10-21-18)8-11-22-19(25)26-12-13-4-2-1-3-5-13/h1-7,9-10,16-17,23-24H,8,11-12H2,(H,20,21)(H,22,25)
InChIKeyFPKFIZYLSROWJW-UHFFFAOYSA-N
XLogP2.27
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889485
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[3,4-dihydroxy-4-(1H-indazol-4-yl)butyl]carbamate
CID 171888590
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889486
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171887937
benzyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl]carbamate
CID 171888191
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888220

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate (CID 171889553) is benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate is O=C(NCCC(O)C(O)c1ccnc2[nH]ccc12)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate?
The InChIKey is FPKFIZYLSROWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-16(17(24)14-6-9-20-18-15(14)7-10-21-18)8-11-22-19(25)26-12-13-4-2-1-3-5-13/h1-7,9-10,16-17,23-24H,8,11-12H2,(H,20,21)(H,22,25).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate has a molecular weight of 355.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate is sourced from PubChem (CID 171889553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).