N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide

C31H40N4O2 — CID 136624674

IUPACN-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide
SMILESCCc1c(-c2cc3ccc(N(C)C(=O)C(C)(C)COCc4ccccc4)cc3[nH]2)n[nH]c1CC(C)(C)C
InChIInChI=1S/C31H40N4O2/c1-8-24-27(18-30(2,3)4)33-34-28(24)26-16-22-14-15-23(17-25(22)32-26)35(7)29(36)31(5,6)20-37-19-21-12-10-9-11-13-21/h9-17,32H,8,18-20H2,1-7H3,(H,33,34)
InChIKeyGORVJFDQYKKJSJ-UHFFFAOYSA-N
MW500.69 g/mol
LogP6.91
Rot. Bonds9

About N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide

N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide (PubChem CID 136624674) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide
PubChem CID136624674
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC NameN-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide
SMILESCCc1c(-c2cc3ccc(N(C)C(=O)C(C)(C)COCc4ccccc4)cc3[nH]2)n[nH]c1CC(C)(C)C
InChIInChI=1S/C31H40N4O2/c1-8-24-27(18-30(2,3)4)33-34-28(24)26-16-22-14-15-23(17-25(22)32-26)35(7)29(36)31(5,6)20-37-19-21-12-10-9-11-13-21/h9-17,32H,8,18-20H2,1-7H3,(H,33,34)
InChIKeyGORVJFDQYKKJSJ-UHFFFAOYSA-N
XLogP6.91
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide?
The IUPAC name of N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide (CID 136624674) is N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide.
What is the SMILES notation for N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide?
The canonical SMILES for N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide is CCc1c(-c2cc3ccc(N(C)C(=O)C(C)(C)COCc4ccccc4)cc3[nH]2)n[nH]c1CC(C)(C)C.
What is the InChIKey of N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide?
The InChIKey is GORVJFDQYKKJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-8-24-27(18-30(2,3)4)33-34-28(24)26-16-22-14-15-23(17-25(22)32-26)35(7)29(36)31(5,6)20-37-19-21-12-10-9-11-13-21/h9-17,32H,8,18-20H2,1-7H3,(H,33,34).
What are the key properties of N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide?
N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide has a molecular weight of 500.69 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2,2-dimethylpropyl)-4-ethyl-1H-pyrazol-3-yl]-1H-indol-6-yl]-N,2,2-trimethyl-3-phenylmethoxypropanamide is sourced from PubChem (CID 136624674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).