[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea

C19H18N4O2 — CID 54192226

IUPAC[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea
SMILESNC(=O)Nc1ccc(C=C2C(=O)Nc3ncccc32)c2c1CCCC2
InChIInChI=1S/C19H18N4O2/c20-19(25)22-16-8-7-11(12-4-1-2-5-13(12)16)10-15-14-6-3-9-21-17(14)23-18(15)24/h3,6-10H,1-2,4-5H2,(H3,20,22,25)(H,21,23,24)
InChIKeyPJIBIIIQQJTYHA-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.94
Rot. Bonds2

About [4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea

[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea (PubChem CID 54192226) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is [4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea
PubChem CID54192226
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea
SMILESNC(=O)Nc1ccc(C=C2C(=O)Nc3ncccc32)c2c1CCCC2
InChIInChI=1S/C19H18N4O2/c20-19(25)22-16-8-7-11(12-4-1-2-5-13(12)16)10-15-14-6-3-9-21-17(14)23-18(15)24/h3,6-10H,1-2,4-5H2,(H3,20,22,25)(H,21,23,24)
InChIKeyPJIBIIIQQJTYHA-UHFFFAOYSA-N
XLogP2.94
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of [4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea (CID 54192226) is [4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for [4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for [4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea is NC(=O)Nc1ccc(C=C2C(=O)Nc3ncccc32)c2c1CCCC2.
What is the InChIKey of [4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
The InChIKey is PJIBIIIQQJTYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c20-19(25)22-16-8-7-11(12-4-1-2-5-13(12)16)10-15-14-6-3-9-21-17(14)23-18(15)24/h3,6-10H,1-2,4-5H2,(H3,20,22,25)(H,21,23,24).
What are the key properties of [4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea has a molecular weight of 334.38 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 54192226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).