1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea

C17H15ClN4O2 — CID 164637336

IUPAC1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea
SMILESO=C(NCc1ccc2cc[nH]c2n1)N[C@H]1COc2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN4O2/c18-11-2-4-15-13(7-11)14(9-24-15)22-17(23)20-8-12-3-1-10-5-6-19-16(10)21-12/h1-7,14H,8-9H2,(H,19,21)(H2,20,22,23)/t14-/m0/s1
InChIKeyQGZZYWCEWPKXTR-AWEZNQCLSA-N
MW342.79 g/mol
LogP3.15
Rot. Bonds3

About 1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea

1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea (PubChem CID 164637336) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea
PubChem CID164637336
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea
SMILESO=C(NCc1ccc2cc[nH]c2n1)N[C@H]1COc2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN4O2/c18-11-2-4-15-13(7-11)14(9-24-15)22-17(23)20-8-12-3-1-10-5-6-19-16(10)21-12/h1-7,14H,8-9H2,(H,19,21)(H2,20,22,23)/t14-/m0/s1
InChIKeyQGZZYWCEWPKXTR-AWEZNQCLSA-N
XLogP3.15
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea?
The IUPAC name of 1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea (CID 164637336) is 1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea.
What is the SMILES notation for 1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea?
The canonical SMILES for 1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea is O=C(NCc1ccc2cc[nH]c2n1)N[C@H]1COc2ccc(Cl)cc21.
What is the InChIKey of 1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea?
The InChIKey is QGZZYWCEWPKXTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-11-2-4-15-13(7-11)14(9-24-15)22-17(23)20-8-12-3-1-10-5-6-19-16(10)21-12/h1-7,14H,8-9H2,(H,19,21)(H2,20,22,23)/t14-/m0/s1.
What are the key properties of 1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea?
1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea has a molecular weight of 342.79 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)urea is sourced from PubChem (CID 164637336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).