hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide

C19H30BrNO2 — CID 173098178

IUPAChexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide
SMILESBr.CCCCCCOC(=O)CN1c2ccccc2C(C)(C)C1C
InChIInChI=1S/C19H29NO2.BrH/c1-5-6-7-10-13-22-18(21)14-20-15(2)19(3,4)16-11-8-9-12-17(16)20;/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3;1H
InChIKeyQHRCMRUOZZPPSY-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.87
Rot. Bonds7

About hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide

hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide (PubChem CID 173098178) has the molecular formula C19H30BrNO2 and a molecular weight of 384.36 g/mol. Its IUPAC name is hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide.

Molecular Properties

Compound Namehexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide
PubChem CID173098178
Molecular FormulaC19H30BrNO2
Molecular Weight384.36 g/mol
Exact Mass383.15
IUPAC Namehexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide
SMILESBr.CCCCCCOC(=O)CN1c2ccccc2C(C)(C)C1C
InChIInChI=1S/C19H29NO2.BrH/c1-5-6-7-10-13-22-18(21)14-20-15(2)19(3,4)16-11-8-9-12-17(16)20;/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3;1H
InChIKeyQHRCMRUOZZPPSY-UHFFFAOYSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[[2-(2,3,3-trimethyl-2H-indol-1-yl)acetyl]amino]urea
CID 101398873
hexadecyl 2-phenylsulfanylacetate
CID 531636
pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 40735384
octyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3119407
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
pentyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3114107
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
butyl 2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7180496
octyl N-amino-N-phenylcarbamate
CID 174873425
octyl 2-phenylacetate;oxophosphanium
CID 160645862
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide?
The IUPAC name of hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide (CID 173098178) is hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide.
What is the SMILES notation for hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide?
The canonical SMILES for hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide is Br.CCCCCCOC(=O)CN1c2ccccc2C(C)(C)C1C.
What is the InChIKey of hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide?
The InChIKey is QHRCMRUOZZPPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2.BrH/c1-5-6-7-10-13-22-18(21)14-20-15(2)19(3,4)16-11-8-9-12-17(16)20;/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3;1H.
What are the key properties of hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide?
hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide has a molecular weight of 384.36 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide is sourced from PubChem (CID 173098178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).