ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate

C22H24N2O6 — CID 171856940

IUPACethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(O)C(O)CNC(=O)OCc3ccccc3)cc2[nH]1
InChIInChI=1S/C22H24N2O6/c1-2-29-21(27)18-10-15-8-9-16(11-17(15)24-18)20(26)19(25)12-23-22(28)30-13-14-6-4-3-5-7-14/h3-11,19-20,24-26H,2,12-13H2,1H3,(H,23,28)
InChIKeyZPXZFSGPLDFBNI-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.67
Rot. Bonds8

About ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate

ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate (PubChem CID 171856940) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
PubChem CID171856940
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Nameethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(O)C(O)CNC(=O)OCc3ccccc3)cc2[nH]1
InChIInChI=1S/C22H24N2O6/c1-2-29-21(27)18-10-15-8-9-16(11-17(15)24-18)20(26)19(25)12-23-22(28)30-13-14-6-4-3-5-7-14/h3-11,19-20,24-26H,2,12-13H2,1H3,(H,23,28)
InChIKeyZPXZFSGPLDFBNI-UHFFFAOYSA-N
XLogP2.67
TPSA120.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate
CID 170820894
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173
ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate
CID 171856200
benzyl N-(2,3-dihydroxy-3-quinolin-7-ylpropyl)carbamate
CID 171856144
benzyl N-[2,3-dihydroxy-3-(3-phenylmethoxyphenyl)propyl]carbamate
CID 171856933
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244
benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
CID 171856533
benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855821

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate (CID 171856940) is ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2ccc(C(O)C(O)CNC(=O)OCc3ccccc3)cc2[nH]1.
What is the InChIKey of ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The InChIKey is ZPXZFSGPLDFBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-2-29-21(27)18-10-15-8-9-16(11-17(15)24-18)20(26)19(25)12-23-22(28)30-13-14-6-4-3-5-7-14/h3-11,19-20,24-26H,2,12-13H2,1H3,(H,23,28).
What are the key properties of ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 171856940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).