4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile

C25H13Cl2N5 — CID 137254118

IUPAC4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile
SMILESN#Cc1c(-c2c[nH]c3ccccc23)nc2c3ccccc3nn2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H13Cl2N5/c26-19-10-9-14(11-20(19)27)24-17(12-28)23(18-13-29-21-7-3-1-5-15(18)21)30-25-16-6-2-4-8-22(16)31-32(24)25/h1-11,13,29H
InChIKeyTYSWEJHJKXQCTH-UHFFFAOYSA-N
MW454.32 g/mol
LogP6.88
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile

4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile (PubChem CID 137254118) has the molecular formula C25H13Cl2N5 and a molecular weight of 454.32 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile
PubChem CID137254118
Molecular FormulaC25H13Cl2N5
Molecular Weight454.32 g/mol
Exact Mass453.05
IUPAC Name4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile
SMILESN#Cc1c(-c2c[nH]c3ccccc23)nc2c3ccccc3nn2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H13Cl2N5/c26-19-10-9-14(11-20(19)27)24-17(12-28)23(18-13-29-21-7-3-1-5-15(18)21)30-25-16-6-2-4-8-22(16)31-32(24)25/h1-11,13,29H
InChIKeyTYSWEJHJKXQCTH-UHFFFAOYSA-N
XLogP6.88
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile (CID 137254118) is 4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile is N#Cc1c(-c2c[nH]c3ccccc23)nc2c3ccccc3nn2c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile?
The InChIKey is TYSWEJHJKXQCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13Cl2N5/c26-19-10-9-14(11-20(19)27)24-17(12-28)23(18-13-29-21-7-3-1-5-15(18)21)30-25-16-6-2-4-8-22(16)31-32(24)25/h1-11,13,29H.
What are the key properties of 4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile?
4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile has a molecular weight of 454.32 g/mol, XLogP of 6.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-(1H-indol-3-yl)pyrimido[1,2-b]indazole-3-carbonitrile is sourced from PubChem (CID 137254118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).