methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate

C23H22N2O8S — CID 11283154

IUPACmethyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)Nc1cc(OCc2ccccc2)c2c(cc(C(=O)OC)n2S(C)(=O)=O)c1C#CCO
InChIInChI=1S/C23H22N2O8S/c1-31-22(27)19-12-17-16(10-7-11-26)18(24-23(28)32-2)13-20(21(17)25(19)34(3,29)30)33-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,26H,11,14H2,1-3H3,(H,24,28)
InChIKeyTVSTWDFJNUMZEM-UHFFFAOYSA-N
MW486.50 g/mol
LogP2.34
Rot. Bonds6

About methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate

methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate (PubChem CID 11283154) has the molecular formula C23H22N2O8S and a molecular weight of 486.50 g/mol. Its IUPAC name is methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate
PubChem CID11283154
Molecular FormulaC23H22N2O8S
Molecular Weight486.50 g/mol
Exact Mass486.11
IUPAC Namemethyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)Nc1cc(OCc2ccccc2)c2c(cc(C(=O)OC)n2S(C)(=O)=O)c1C#CCO
InChIInChI=1S/C23H22N2O8S/c1-31-22(27)19-12-17-16(10-7-11-26)18(24-23(28)32-2)13-20(21(17)25(19)34(3,29)30)33-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,26H,11,14H2,1-3H3,(H,24,28)
InChIKeyTVSTWDFJNUMZEM-UHFFFAOYSA-N
XLogP2.34
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxyindole-1,2-dicarboxylate
CID 11082404
methyl N-[5-[2-(benzylamino)ethyl]-2-phenylmethoxyphenyl]carbamate
CID 71023999
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
methyl 1-methylsulfonylindole-2-carboxylate
CID 1487719
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
methyl 5-methoxy-1-methyl-4-phenylmethoxyindole-2-carboxylate
CID 10404037
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate
CID 22053399
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 47311961

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate?
The IUPAC name of methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate (CID 11283154) is methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate is COC(=O)Nc1cc(OCc2ccccc2)c2c(cc(C(=O)OC)n2S(C)(=O)=O)c1C#CCO.
What is the InChIKey of methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate?
The InChIKey is TVSTWDFJNUMZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O8S/c1-31-22(27)19-12-17-16(10-7-11-26)18(24-23(28)32-2)13-20(21(17)25(19)34(3,29)30)33-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,26H,11,14H2,1-3H3,(H,24,28).
What are the key properties of methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate?
methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate has a molecular weight of 486.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxyprop-1-ynyl)-5-(methoxycarbonylamino)-1-methylsulfonyl-7-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 11283154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).