(2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid

C21H33NO2 — CID 70511754

IUPAC(2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid
SMILESCCCCCCCCCCC[C@H]1Cc2ccc(C(=O)O)cc2N1C
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-11-12-19-15-17-13-14-18(21(23)24)16-20(17)22(19)2/h13-14,16,19H,3-12,15H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyIAEMZJYRMKIKHP-IBGZPJMESA-N
MW331.50 g/mol
LogP5.67
Rot. Bonds11

About (2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid

(2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid (PubChem CID 70511754) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid
PubChem CID70511754
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid
SMILESCCCCCCCCCCC[C@H]1Cc2ccc(C(=O)O)cc2N1C
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-11-12-19-15-17-13-14-18(21(23)24)16-20(17)22(19)2/h13-14,16,19H,3-12,15H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyIAEMZJYRMKIKHP-IBGZPJMESA-N
XLogP5.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-decyl-2,3-dihydro-1H-indole-6-carboxylic acid
CID 70486702
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
(2S)-2-pentadecyl-2,3-dihydro-1H-indole-5-carboxylic acid
CID 70487224
1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711273
1-methyl-4-nonylazetidin-2-one
CID 70542920
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
(2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid
CID 24839530
(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride
CID 70486811
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
1-methyl-2-pentadecylindole-5-carboxylic acid
CID 12797267
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1-[(2R)-2-butyl-6-methoxy-2,3-dihydroindol-1-yl]ethanone
CID 15445699

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid?
The IUPAC name of (2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid (CID 70511754) is (2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for (2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for (2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid is CCCCCCCCCCC[C@H]1Cc2ccc(C(=O)O)cc2N1C.
What is the InChIKey of (2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid?
The InChIKey is IAEMZJYRMKIKHP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-11-12-19-15-17-13-14-18(21(23)24)16-20(17)22(19)2/h13-14,16,19H,3-12,15H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid?
(2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 331.50 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 70511754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).