(2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid

C27H45NO2 — CID 24839530

IUPAC(2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCC[C@@H](C)[C@H]1Cc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C27H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)26-21-24-20-23(27(29)30)18-19-25(24)28-26/h18-20,22,26,28H,3-17,21H2,1-2H3,(H,29,30)/t22-,26-/m1/s1
InChIKeyUDFJJTIJYTZSCO-ATIYNZHBSA-N
MW415.66 g/mol
LogP8.23
Rot. Bonds17

About (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid

(2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid (PubChem CID 24839530) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid
PubChem CID24839530
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC Name(2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCC[C@@H](C)[C@H]1Cc2cc(C(=O)O)ccc2N1
InChIInChI=1S/C27H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)26-21-24-20-23(27(29)30)18-19-25(24)28-26/h18-20,22,26,28H,3-17,21H2,1-2H3,(H,29,30)/t22-,26-/m1/s1
InChIKeyUDFJJTIJYTZSCO-ATIYNZHBSA-N
XLogP8.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid with MolForge

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Related Compounds

(2S)-2-pentadecyl-2,3-dihydro-1H-indole-5-carboxylic acid
CID 70487224
(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-ethyl-4-heptyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 59082338
2-(5-amino-2,3-dihydro-1H-indol-2-yl)propanoic acid
CID 89069978
(3S)-3-hexadecyl-2,3-dihydro-1H-indole-6-carboxylic acid;hydrochloride
CID 70486811
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
3-methyl-1-(2-methyl-2,3-dihydro-1H-indol-5-yl)butan-1-one
CID 82032484
(2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid
CID 70511754
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
(3R)-3-amino-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 131173194

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid?
The IUPAC name of (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid (CID 24839530) is (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid.
What is the SMILES notation for (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid?
The canonical SMILES for (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid is CCCCCCCCCCCCCCCC[C@@H](C)[C@H]1Cc2cc(C(=O)O)ccc2N1.
What is the InChIKey of (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid?
The InChIKey is UDFJJTIJYTZSCO-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)26-21-24-20-23(27(29)30)18-19-25(24)28-26/h18-20,22,26,28H,3-17,21H2,1-2H3,(H,29,30)/t22-,26-/m1/s1.
What are the key properties of (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid?
(2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid has a molecular weight of 415.66 g/mol, XLogP of 8.23, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-octadecan-2-yl]-2,3-dihydro-1H-indole-5-carboxylic acid is sourced from PubChem (CID 24839530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).