(2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid

C20H31NO2 — CID 70486415

IUPAC(2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid
SMILESCCCCCCCCCCC[C@H]1Cc2c(cccc2C(=O)O)N1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-12-16-15-18-17(20(22)23)13-11-14-19(18)21-16/h11,13-14,16,21H,2-10,12,15H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyQEHLGMFFAPMLGI-INIZCTEOSA-N
MW317.47 g/mol
LogP5.64
Rot. Bonds11

About (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid

(2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid (PubChem CID 70486415) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid
PubChem CID70486415
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid
SMILESCCCCCCCCCCC[C@H]1Cc2c(cccc2C(=O)O)N1
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-12-16-15-18-17(20(22)23)13-11-14-19(18)21-16/h11,13-14,16,21H,2-10,12,15H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyQEHLGMFFAPMLGI-INIZCTEOSA-N
XLogP5.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.47
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-pentadecyl-2,3-dihydro-1H-indole-5-carboxylic acid
CID 70487224
methyl 2-propyl-2,3-dihydro-1H-indole-4-carboxylate
CID 118050194
(2S)-2-decyl-2,3-dihydro-1H-indole-6-carboxylic acid
CID 70486702
2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955
2-nonyl-2,3-dihydro-1H-indole
CID 65041926
(2R)-2-pentyl-2,3-dihydro-1H-quinolin-4-one
CID 53304941
2-undecyl-2,3-dihydro-1H-benzo[de]quinoline
CID 57090472
decane;phthalic acid
CID 158763790
7-hexyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
CID 175402071
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
7-hexyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
CID 175872630
docosane;2-hydroxybenzoic acid
CID 161423500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid?
The IUPAC name of (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid (CID 70486415) is (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid.
What is the SMILES notation for (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid?
The canonical SMILES for (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid is CCCCCCCCCCC[C@H]1Cc2c(cccc2C(=O)O)N1.
What is the InChIKey of (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid?
The InChIKey is QEHLGMFFAPMLGI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-12-16-15-18-17(20(22)23)13-11-14-19(18)21-16/h11,13-14,16,21H,2-10,12,15H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid?
(2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid has a molecular weight of 317.47 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-undecyl-2,3-dihydro-1H-indole-4-carboxylic acid is sourced from PubChem (CID 70486415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).