benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate

C20H22N2O4 — CID 171857330

IUPACbenzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate
SMILESCn1cc(C(O)C(O)CNC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C20H22N2O4/c1-22-12-16(15-9-5-6-10-17(15)22)19(24)18(23)11-21-20(25)26-13-14-7-3-2-4-8-14/h2-10,12,18-19,23-24H,11,13H2,1H3,(H,21,25)
InChIKeyAZCZZVNTIXMKHN-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.50
Rot. Bonds6

About benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate

benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate (PubChem CID 171857330) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate
PubChem CID171857330
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namebenzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate
SMILESCn1cc(C(O)C(O)CNC(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C20H22N2O4/c1-22-12-16(15-9-5-6-10-17(15)22)19(24)18(23)11-21-20(25)26-13-14-7-3-2-4-8-14/h2-10,12,18-19,23-24H,11,13H2,1H3,(H,21,25)
InChIKeyAZCZZVNTIXMKHN-UHFFFAOYSA-N
XLogP2.50
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171855435
benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856679
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[2,3-dihydroxy-3-(1-methylpyrazol-4-yl)propyl]carbamate
CID 171855323
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690
benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate
CID 171856946
benzyl N-[3-(1-benzofuran-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171856074
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
benzyl N-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl]carbamate
CID 171857292
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate (CID 171857330) is benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate is Cn1cc(C(O)C(O)CNC(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate?
The InChIKey is AZCZZVNTIXMKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-22-12-16(15-9-5-6-10-17(15)22)19(24)18(23)11-21-20(25)26-13-14-7-3-2-4-8-14/h2-10,12,18-19,23-24H,11,13H2,1H3,(H,21,25).
What are the key properties of benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate is sourced from PubChem (CID 171857330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).