[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate

C29H37N3O3 — CID 13388037

IUPAC[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate
SMILESCCCCc1ccc2[nH]c(C)c(CC(=O)Oc3ccc(C(=O)N4CCN(C(C)C)CC4)cc3)c2c1
InChIInChI=1S/C29H37N3O3/c1-5-6-7-22-8-13-27-26(18-22)25(21(4)30-27)19-28(33)35-24-11-9-23(10-12-24)29(34)32-16-14-31(15-17-32)20(2)3/h8-13,18,20,30H,5-7,14-17,19H2,1-4H3
InChIKeyNDDHIXRCLJYWRX-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.13
Rot. Bonds8

About [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate

[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate (PubChem CID 13388037) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate
PubChem CID13388037
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate
SMILESCCCCc1ccc2[nH]c(C)c(CC(=O)Oc3ccc(C(=O)N4CCN(C(C)C)CC4)cc3)c2c1
InChIInChI=1S/C29H37N3O3/c1-5-6-7-22-8-13-27-26(18-22)25(21(4)30-27)19-28(33)35-24-11-9-23(10-12-24)29(34)32-16-14-31(15-17-32)20(2)3/h8-13,18,20,30H,5-7,14-17,19H2,1-4H3
InChIKeyNDDHIXRCLJYWRX-UHFFFAOYSA-N
XLogP5.13
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate?
The IUPAC name of [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate (CID 13388037) is [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate.
What is the SMILES notation for [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate?
The canonical SMILES for [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate is CCCCc1ccc2[nH]c(C)c(CC(=O)Oc3ccc(C(=O)N4CCN(C(C)C)CC4)cc3)c2c1.
What is the InChIKey of [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate?
The InChIKey is NDDHIXRCLJYWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-5-6-7-22-8-13-27-26(18-22)25(21(4)30-27)19-28(33)35-24-11-9-23(10-12-24)29(34)32-16-14-31(15-17-32)20(2)3/h8-13,18,20,30H,5-7,14-17,19H2,1-4H3.
What are the key properties of [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate?
[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate has a molecular weight of 475.63 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 2-(5-butyl-2-methyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 13388037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).