2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione

C22H12Cl2N6O4 — CID 170928941

IUPAC2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4Cc3ccco3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H12Cl2N6O4/c1-25-20-21(32)26-22(33)30(27-20)12-9-14(23)19(15(24)10-12)28-7-6-17-16(28)4-5-18(31)29(17)11-13-3-2-8-34-13/h2-10H,11H2,(H,26,32,33)
InChIKeyHJZQJQXIRPMXOC-UHFFFAOYSA-N
MW495.28 g/mol
LogP3.53
Rot. Bonds4

About 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione (PubChem CID 170928941) has the molecular formula C22H12Cl2N6O4 and a molecular weight of 495.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
PubChem CID170928941
Molecular FormulaC22H12Cl2N6O4
Molecular Weight495.28 g/mol
Exact Mass494.03
IUPAC Name2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4Cc3ccco3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H12Cl2N6O4/c1-25-20-21(32)26-22(33)30(27-20)12-9-14(23)19(15(24)10-12)28-7-6-17-16(28)4-5-18(31)29(17)11-13-3-2-8-34-13/h2-10H,11H2,(H,26,32,33)
InChIKeyHJZQJQXIRPMXOC-UHFFFAOYSA-N
XLogP3.53
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione (CID 170928941) is 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione is [C-]#[N+]c1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4Cc3ccco3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
The InChIKey is HJZQJQXIRPMXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N6O4/c1-25-20-21(32)26-22(33)30(27-20)12-9-14(23)19(15(24)10-12)28-7-6-17-16(28)4-5-18(31)29(17)11-13-3-2-8-34-13/h2-10H,11H2,(H,26,32,33).
What are the key properties of 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione has a molecular weight of 495.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-(furan-2-ylmethyl)-5-oxopyrrolo[3,2-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170928941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).