3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate

C14H15N2O3- — CID 6936228

IUPAC3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate
SMILESCC(=O)N[C@@H](C)Cc1c(C(=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19)/p-1/t8-/m0/s1
InChIKeyJCOKHKWSBDTOOB-QMMMGPOBSA-M
MW259.29 g/mol
LogP0.60
Rot. Bonds4

About 3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate

3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate (PubChem CID 6936228) has the molecular formula C14H15N2O3- and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate
PubChem CID6936228
Molecular FormulaC14H15N2O3-
Molecular Weight259.29 g/mol
Exact Mass259.11
IUPAC Name3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate
SMILESCC(=O)N[C@@H](C)Cc1c(C(=O)[O-])[nH]c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19)/p-1/t8-/m0/s1
InChIKeyJCOKHKWSBDTOOB-QMMMGPOBSA-M
XLogP0.60
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-methylbutylamino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 5184994
3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate
CID 86597543
N-[(2R)-1-[2-(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)-1H-indol-3-yl]propan-2-yl]acetamide
CID 136811747
N-[(2R)-1-[2-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]propan-2-yl]acetamide
CID 136698048
3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 3395599
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
(2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid
CID 175508915
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
3-bromo-1H-indole-2-carboxylate
CID 2325687
2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
CID 54857086
3-[2-(2-ethoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 4648261
3-(2-morpholin-4-yl-2-oxoethyl)-1H-indole-2-carboxylate
CID 4688270

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate?
The IUPAC name of 3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate (CID 6936228) is 3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate.
What is the SMILES notation for 3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate?
The canonical SMILES for 3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate is CC(=O)N[C@@H](C)Cc1c(C(=O)[O-])[nH]c2ccccc12.
What is the InChIKey of 3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate?
The InChIKey is JCOKHKWSBDTOOB-QMMMGPOBSA-M. The full InChI is InChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19)/p-1/t8-/m0/s1.
What are the key properties of 3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate?
3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate has a molecular weight of 259.29 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-acetamidopropyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 6936228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).