octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate

C17H25NO2 — CID 61301717

IUPACoctan-2-yl 2,3-dihydro-1H-indole-2-carboxylate
SMILESCCCCCCC(C)OC(=O)C1Cc2ccccc2N1
InChIInChI=1S/C17H25NO2/c1-3-4-5-6-9-13(2)20-17(19)16-12-14-10-7-8-11-15(14)18-16/h7-8,10-11,13,16,18H,3-6,9,12H2,1-2H3
InChIKeyDKZVQQCANYDWOV-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.93
Rot. Bonds7

About octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate

octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 61301717) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 2,3-dihydro-1H-indole-2-carboxylate
PubChem CID61301717
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameoctan-2-yl 2,3-dihydro-1H-indole-2-carboxylate
SMILESCCCCCCC(C)OC(=O)C1Cc2ccccc2N1
InChIInChI=1S/C17H25NO2/c1-3-4-5-6-9-13(2)20-17(19)16-12-14-10-7-8-11-15(14)18-16/h7-8,10-11,13,16,18H,3-6,9,12H2,1-2H3
InChIKeyDKZVQQCANYDWOV-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 2,3-dihydro-1H-indole-2-carboxylate
CID 60903928
octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902768
1,1-dihydroxypentyl (2R)-2,3-dihydro-1H-indole-2-carboxylate
CID 18637669
(2S)-N-pentyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148939
(2S)-N-octan-4-yl-2,3-dihydro-1H-indole-2-carboxamide
CID 106025761
nonan-2-yl 5-oxopyrrolidine-2-carboxylate
CID 19939356
CID 159251036
CID 159251036
N-(4-methoxybutan-2-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 77048593
1-[(2S)-2,3-dihydro-1H-indol-2-yl]propan-1-one
CID 67580634
(2S)-N-butyl-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148251
ethyl 2,3-dihydro-1H-indole-2-carboxylate;tetrachlorostannane;hydrochloride
CID 70480202
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43711414

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate (CID 61301717) is octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate is CCCCCCC(C)OC(=O)C1Cc2ccccc2N1.
What is the InChIKey of octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is DKZVQQCANYDWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-4-5-6-9-13(2)20-17(19)16-12-14-10-7-8-11-15(14)18-16/h7-8,10-11,13,16,18H,3-6,9,12H2,1-2H3.
What are the key properties of octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate?
octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 61301717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).