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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Related Compounds

(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
(3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600359
5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588266
(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947289
(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600327
5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588221
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947336
(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947343
5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947360
5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947669
methyl 5-(6-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoate
CID 66644020
methyl 5-chloro-2-(chloromethyl)-1-methylindole-3-carboxylate
CID 58771143

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).