methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate

C21H28ClNO3 — CID 134384450

IUPACmethyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
SMILESCCCCCc1c(C(=O)CC(C)CC(=O)OC)c2cc(Cl)ccc2n1C
InChIInChI=1S/C21H28ClNO3/c1-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26-4)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyIVQSBDAFSXVIJS-UHFFFAOYSA-N
MW377.91 g/mol
LogP5.34
Rot. Bonds9

About methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate

methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate (PubChem CID 134384450) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
PubChem CID134384450
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Namemethyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
SMILESCCCCCc1c(C(=O)CC(C)CC(=O)OC)c2cc(Cl)ccc2n1C
InChIInChI=1S/C21H28ClNO3/c1-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26-4)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyIVQSBDAFSXVIJS-UHFFFAOYSA-N
XLogP5.34
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate?
The IUPAC name of methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate (CID 134384450) is methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate?
The canonical SMILES for methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate is CCCCCc1c(C(=O)CC(C)CC(=O)OC)c2cc(Cl)ccc2n1C.
What is the InChIKey of methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate?
The InChIKey is IVQSBDAFSXVIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3/c1-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26-4)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,5-8,11-12H2,1-4H3.
What are the key properties of methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate?
methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate has a molecular weight of 377.91 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate is sourced from PubChem (CID 134384450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).