ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol

C54H49IN4O7 — CID 158829291

IUPACethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol
SMILESCCOC(=O)c1[nH]c2ccccc2c1-c1ccccc1.CCOC(=O)c1[nH]c2ccccc2c1I.CCOC(=O)c1cc2ccccc2[nH]1.OCc1[nH]c2ccccc2c1-c1ccccc1
InChIInChI=1S/C17H15NO2.C15H13NO.C11H10INO2.C11H11NO2/c1-2-20-17(19)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18-16;17-10-14-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)16-14;1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-11,18H,2H2,1H3;1-9,16-17H,10H2;3-6,13H,2H2,1H3;3-7,12H,2H2,1H3
InChIKeyIWVNRUWDQPZFOC-UHFFFAOYSA-N
MW992.91 g/mol
LogP12.63
Rot. Bonds9

About ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol

ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol (PubChem CID 158829291) has the molecular formula C54H49IN4O7 and a molecular weight of 992.91 g/mol. Its IUPAC name is ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol.

Molecular Properties

Compound Nameethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol
PubChem CID158829291
Molecular FormulaC54H49IN4O7
Molecular Weight992.91 g/mol
Exact Mass992.26
IUPAC Nameethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol
SMILESCCOC(=O)c1[nH]c2ccccc2c1-c1ccccc1.CCOC(=O)c1[nH]c2ccccc2c1I.CCOC(=O)c1cc2ccccc2[nH]1.OCc1[nH]c2ccccc2c1-c1ccccc1
InChIInChI=1S/C17H15NO2.C15H13NO.C11H10INO2.C11H11NO2/c1-2-20-17(19)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18-16;17-10-14-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)16-14;1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-11,18H,2H2,1H3;1-9,16-17H,10H2;3-6,13H,2H2,1H3;3-7,12H,2H2,1H3
InChIKeyIWVNRUWDQPZFOC-UHFFFAOYSA-N
XLogP12.63
TPSA162.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.91
LogP ≤ 512.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol with MolForge

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Related Compounds

3,3'-(phenylmethylene)bis(1H-indole-2-carboxylic acid)
CID 2966039
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155523042
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
Lycogarubicacid methyl ester
CID 11338520
ethyl 5-[(2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate
CID 389555
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(1H-indole-2-carbonyloxy)-6-methoxy-3-(3-phenylpropanoyloxy)oxan-4-yl] 1H-indole-2-carboxylate
CID 24112865
Diethyl 3,3'-[(4-fluorophenyl)methylidene]bis(1H-indole-2-carboxylate)
CID 139052800
Dimethyl 3,3'-[(3-fluorophenyl)methylene]bis(1H-indole-2-carboxylate)
CID 139087148
Dimethyl 3,3'-[(4-fluorophenyl)methylene]bis(1H-indole-2-carboxylate)
CID 139087660
Diethyl 3,3'-[(3-fluorophenyl)methylene]bis(1H-indole-2-carboxylate)
CID 168306570
Diethyl 3,3'-[(2-fluorophenyl)methylidene]bis(1H-indole-2-carboxylate)
CID 168327175
Diethyl 3,3'-(phenylmethylene)bis(1H-indole-2-carboxylate)
CID 71624257

Frequently Asked Questions

What is the IUPAC name of ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol?
The IUPAC name of ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol (CID 158829291) is ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol.
What is the SMILES notation for ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol?
The canonical SMILES for ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol is CCOC(=O)c1[nH]c2ccccc2c1-c1ccccc1.CCOC(=O)c1[nH]c2ccccc2c1I.CCOC(=O)c1cc2ccccc2[nH]1.OCc1[nH]c2ccccc2c1-c1ccccc1.
What is the InChIKey of ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol?
The InChIKey is IWVNRUWDQPZFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2.C15H13NO.C11H10INO2.C11H11NO2/c1-2-20-17(19)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18-16;17-10-14-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)16-14;1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-11,18H,2H2,1H3;1-9,16-17H,10H2;3-6,13H,2H2,1H3;3-7,12H,2H2,1H3.
What are the key properties of ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol?
ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol has a molecular weight of 992.91 g/mol, XLogP of 12.63, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1H-indole-2-carboxylate;ethyl 3-iodo-1H-indole-2-carboxylate;ethyl 3-phenyl-1H-indole-2-carboxylate;(3-phenyl-1H-indol-2-yl)methanol is sourced from PubChem (CID 158829291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).