(benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol

C25H28N4O — CID 137232736

IUPAC(benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol
SMILESCC1(C)CCc2c(-c3cc4cc(C(O)NCc5ccccc5)ccc4[nH]3)n[nH]c2C1
InChIInChI=1S/C25H28N4O/c1-25(2)11-10-19-22(14-25)28-29-23(19)21-13-18-12-17(8-9-20(18)27-21)24(30)26-15-16-6-4-3-5-7-16/h3-9,12-13,24,26-27,30H,10-11,14-15H2,1-2H3,(H,28,29)
InChIKeySBSUGDDSSLGGIN-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.85
Rot. Bonds5

About (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol

(benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol (PubChem CID 137232736) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol.

Molecular Properties

Compound Name(benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol
PubChem CID137232736
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name(benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol
SMILESCC1(C)CCc2c(-c3cc4cc(C(O)NCc5ccccc5)ccc4[nH]3)n[nH]c2C1
InChIInChI=1S/C25H28N4O/c1-25(2)11-10-19-22(14-25)28-29-23(19)21-13-18-12-17(8-9-20(18)27-21)24(30)26-15-16-6-4-3-5-7-16/h3-9,12-13,24,26-27,30H,10-11,14-15H2,1-2H3,(H,28,29)
InChIKeySBSUGDDSSLGGIN-UHFFFAOYSA-N
XLogP4.85
TPSA76.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol 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 (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol?
The IUPAC name of (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol (CID 137232736) is (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol.
What is the SMILES notation for (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol?
The canonical SMILES for (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol is CC1(C)CCc2c(-c3cc4cc(C(O)NCc5ccccc5)ccc4[nH]3)n[nH]c2C1.
What is the InChIKey of (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol?
The InChIKey is SBSUGDDSSLGGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-25(2)11-10-19-22(14-25)28-29-23(19)21-13-18-12-17(8-9-20(18)27-21)24(30)26-15-16-6-4-3-5-7-16/h3-9,12-13,24,26-27,30H,10-11,14-15H2,1-2H3,(H,28,29).
What are the key properties of (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol?
(benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol has a molecular weight of 400.53 g/mol, XLogP of 4.85, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino)-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-5-yl]methanol is sourced from PubChem (CID 137232736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).