5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile

C50H46N12O — CID 87639056

IUPAC5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile
SMILESCOc1ccc(C2(C#N)CCc3[nH]ncc3C2)c2cc[nH]c12.Cn1ccc2c(C3(C#N)CCc4[nH]ncc4C3)cccc21.N#CC1(c2cccc3[nH]ccc23)CCc2[nH]ncc2C1
InChIInChI=1S/C17H16N4O.C17H16N4.C16H14N4/c1-22-15-3-2-13(12-5-7-19-16(12)15)17(10-18)6-4-14-11(8-17)9-20-21-14;1-21-8-6-13-14(3-2-4-16(13)21)17(11-18)7-5-15-12(9-17)10-19-20-15;17-10-16(6-4-14-11(8-16)9-19-20-14)13-2-1-3-15-12(13)5-7-18-15/h2-3,5,7,9,19H,4,6,8H2,1H3,(H,20,21);2-4,6,8,10H,5,7,9H2,1H3,(H,19,20);1-3,5,7,9,18H,4,6,8H2,(H,19,20)
InChIKeyFYKOCPHTTZMVCB-UHFFFAOYSA-N
MW831.00 g/mol
LogP8.54
Rot. Bonds4

About 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile

5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile (PubChem CID 87639056) has the molecular formula C50H46N12O and a molecular weight of 831.00 g/mol. Its IUPAC name is 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile.

Molecular Properties

Compound Name5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile
PubChem CID87639056
Molecular FormulaC50H46N12O
Molecular Weight831.00 g/mol
Exact Mass830.39
IUPAC Name5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile
SMILESCOc1ccc(C2(C#N)CCc3[nH]ncc3C2)c2cc[nH]c12.Cn1ccc2c(C3(C#N)CCc4[nH]ncc4C3)cccc21.N#CC1(c2cccc3[nH]ccc23)CCc2[nH]ncc2C1
InChIInChI=1S/C17H16N4O.C17H16N4.C16H14N4/c1-22-15-3-2-13(12-5-7-19-16(12)15)17(10-18)6-4-14-11(8-17)9-20-21-14;1-21-8-6-13-14(3-2-4-16(13)21)17(11-18)7-5-15-12(9-17)10-19-20-15;17-10-16(6-4-14-11(8-16)9-19-20-14)13-2-1-3-15-12(13)5-7-18-15/h2-3,5,7,9,19H,4,6,8H2,1H3,(H,20,21);2-4,6,8,10H,5,7,9H2,1H3,(H,19,20);1-3,5,7,9,18H,4,6,8H2,(H,19,20)
InChIKeyFYKOCPHTTZMVCB-UHFFFAOYSA-N
XLogP8.54
TPSA203.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.00
LogP ≤ 58.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile?
The IUPAC name of 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile (CID 87639056) is 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile.
What is the SMILES notation for 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile?
The canonical SMILES for 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile is COc1ccc(C2(C#N)CCc3[nH]ncc3C2)c2cc[nH]c12.Cn1ccc2c(C3(C#N)CCc4[nH]ncc4C3)cccc21.N#CC1(c2cccc3[nH]ccc23)CCc2[nH]ncc2C1.
What is the InChIKey of 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile?
The InChIKey is FYKOCPHTTZMVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.C17H16N4.C16H14N4/c1-22-15-3-2-13(12-5-7-19-16(12)15)17(10-18)6-4-14-11(8-17)9-20-21-14;1-21-8-6-13-14(3-2-4-16(13)21)17(11-18)7-5-15-12(9-17)10-19-20-15;17-10-16(6-4-14-11(8-16)9-19-20-14)13-2-1-3-15-12(13)5-7-18-15/h2-3,5,7,9,19H,4,6,8H2,1H3,(H,20,21);2-4,6,8,10H,5,7,9H2,1H3,(H,19,20);1-3,5,7,9,18H,4,6,8H2,(H,19,20).
What are the key properties of 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile?
5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile has a molecular weight of 831.00 g/mol, XLogP of 8.54, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile is sourced from PubChem (CID 87639056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).