benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate

C17H18N2O3 — CID 19795229

IUPACbenzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
SMILESNC(O)C1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O3/c18-16(20)15-10-13-8-4-5-9-14(13)19(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15-16,20H,10-11,18H2
InChIKeySRODWVUQFFEHMM-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.03
Rot. Bonds3

About benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate

benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 19795229) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID19795229
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namebenzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
SMILESNC(O)C1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O3/c18-16(20)15-10-13-8-4-5-9-14(13)19(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15-16,20H,10-11,18H2
InChIKeySRODWVUQFFEHMM-UHFFFAOYSA-N
XLogP2.03
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[cyano(trimethylsilyloxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 71064221
benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141123853
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551
benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate
CID 164935328
benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
benzyl (2S)-2-[[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]-2,3-dihydroindole-1-carboxylate
CID 143681120
6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438393
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
CID 171110489
benzyl (2R)-2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 124563083

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate (CID 19795229) is benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate is NC(O)C1Cc2ccccc2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is SRODWVUQFFEHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c18-16(20)15-10-13-8-4-5-9-14(13)19(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15-16,20H,10-11,18H2.
What are the key properties of benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate?
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 19795229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).