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

C18H18ClN3O4 — CID 171857053

IUPACbenzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1c[nH]c2nccc(Cl)c12)OCc1ccccc1
InChIInChI=1S/C18H18ClN3O4/c19-13-6-7-20-17-15(13)12(8-21-17)16(24)14(23)9-22-18(25)26-10-11-4-2-1-3-5-11/h1-8,14,16,23-24H,9-10H2,(H,20,21)(H,22,25)
InChIKeyCILCXSOTTWESLW-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.54
Rot. Bonds6

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

benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171857053) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID171857053
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Namebenzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1c[nH]c2nccc(Cl)c12)OCc1ccccc1
InChIInChI=1S/C18H18ClN3O4/c19-13-6-7-20-17-15(13)12(8-21-17)16(24)14(23)9-22-18(25)26-10-11-4-2-1-3-5-11/h1-8,14,16,23-24H,9-10H2,(H,20,21)(H,22,25)
InChIKeyCILCXSOTTWESLW-UHFFFAOYSA-N
XLogP2.54
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-(2,4-dichloro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855676
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[3-(2-chloro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855641
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856679
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855742
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-2-pyridinyl]propyl]carbamate
CID 171855701

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate (CID 171857053) is benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1c[nH]c2nccc(Cl)c12)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is CILCXSOTTWESLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-13-6-7-20-17-15(13)12(8-21-17)16(24)14(23)9-22-18(25)26-10-11-4-2-1-3-5-11/h1-8,14,16,23-24H,9-10H2,(H,20,21)(H,22,25).
What are the key properties of benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 375.81 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171857053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).