N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide

C27H37N5O — CID 136503416

IUPACN-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide
SMILESCC1CCCCN1C(C)C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1
InChIInChI=1S/C27H37N5O/c1-17-8-6-7-13-32(17)18(2)26(33)31(5)20-10-9-19-14-23(28-22(19)15-20)25-21-11-12-27(3,4)16-24(21)29-30-25/h9-10,14-15,17-18,28H,6-8,11-13,16H2,1-5H3,(H,29,30)
InChIKeyKVMLLBLSECAPKE-UHFFFAOYSA-N
MW447.63 g/mol
LogP5.30
Rot. Bonds4

About N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide

N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide (PubChem CID 136503416) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide
PubChem CID136503416
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC NameN-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide
SMILESCC1CCCCN1C(C)C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1
InChIInChI=1S/C27H37N5O/c1-17-8-6-7-13-32(17)18(2)26(33)31(5)20-10-9-19-14-23(28-22(19)15-20)25-21-11-12-27(3,4)16-24(21)29-30-25/h9-10,14-15,17-18,28H,6-8,11-13,16H2,1-5H3,(H,29,30)
InChIKeyKVMLLBLSECAPKE-UHFFFAOYSA-N
XLogP5.30
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide?
The IUPAC name of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide (CID 136503416) is N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide.
What is the SMILES notation for N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide?
The canonical SMILES for N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide is CC1CCCCN1C(C)C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1.
What is the InChIKey of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide?
The InChIKey is KVMLLBLSECAPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c1-17-8-6-7-13-32(17)18(2)26(33)31(5)20-10-9-19-14-23(28-22(19)15-20)25-21-11-12-27(3,4)16-24(21)29-30-25/h9-10,14-15,17-18,28H,6-8,11-13,16H2,1-5H3,(H,29,30).
What are the key properties of N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide?
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide has a molecular weight of 447.63 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-(2-methylpiperidin-1-yl)propanamide is sourced from PubChem (CID 136503416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).