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

C19H19N5O — CID 54570412

IUPAC2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine
SMILESNC(N)=Nc1ccc(C=C2C(=O)Nc3ncccc32)c2c1CCCC2
InChIInChI=1S/C19H19N5O/c20-19(21)23-16-8-7-11(12-4-1-2-5-13(12)16)10-15-14-6-3-9-22-17(14)24-18(15)25/h3,6-10H,1-2,4-5H2,(H4,20,21,23)(H,22,24,25)
InChIKeyZWVVUZUPWXFIRM-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.36
Rot. Bonds2

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

2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine (PubChem CID 54570412) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine
PubChem CID54570412
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine
SMILESNC(N)=Nc1ccc(C=C2C(=O)Nc3ncccc32)c2c1CCCC2
InChIInChI=1S/C19H19N5O/c20-19(21)23-16-8-7-11(12-4-1-2-5-13(12)16)10-15-14-6-3-9-22-17(14)24-18(15)25/h3,6-10H,1-2,4-5H2,(H4,20,21,23)(H,22,24,25)
InChIKeyZWVVUZUPWXFIRM-UHFFFAOYSA-N
XLogP2.36
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine?
The IUPAC name of 2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine (CID 54570412) is 2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine.
What is the SMILES notation for 2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine?
The canonical SMILES for 2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine is NC(N)=Nc1ccc(C=C2C(=O)Nc3ncccc32)c2c1CCCC2.
What is the InChIKey of 2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine?
The InChIKey is ZWVVUZUPWXFIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c20-19(21)23-16-8-7-11(12-4-1-2-5-13(12)16)10-15-14-6-3-9-22-17(14)24-18(15)25/h3,6-10H,1-2,4-5H2,(H4,20,21,23)(H,22,24,25).
What are the key properties of 2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine?
2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine has a molecular weight of 333.40 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]guanidine is sourced from PubChem (CID 54570412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).