ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole

C52H49N5O7 — CID 158656359

IUPACethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole
SMILESCCOC(=O)c1[nH]c2ccccc2c1CO.CCOC(=O)c1[nH]c2ccccc2c1Cc1[nH]c2ccccc2c1Cc1c(C(=O)OCC)[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C32H29N3O4.C12H13NO3.C8H7N/c1-3-38-31(36)29-23(20-12-6-9-15-26(20)34-29)17-22-19-11-5-8-14-25(19)33-28(22)18-24-21-13-7-10-16-27(21)35-30(24)32(37)39-4-2;1-2-16-12(15)11-9(7-14)8-5-3-4-6-10(8)13-11;1-2-4-8-7(3-1)5-6-9-8/h5-16,33-35H,3-4,17-18H2,1-2H3;3-6,13-14H,2,7H2,1H3;1-6,9H
InChIKeyICEMLHIBBARFIF-UHFFFAOYSA-N
MW855.99 g/mol
LogP10.67
Rot. Bonds11

About ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole

ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole (PubChem CID 158656359) has the molecular formula C52H49N5O7 and a molecular weight of 855.99 g/mol. Its IUPAC name is ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole.

Molecular Properties

Compound Nameethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole
PubChem CID158656359
Molecular FormulaC52H49N5O7
Molecular Weight855.99 g/mol
Exact Mass855.36
IUPAC Nameethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole
SMILESCCOC(=O)c1[nH]c2ccccc2c1CO.CCOC(=O)c1[nH]c2ccccc2c1Cc1[nH]c2ccccc2c1Cc1c(C(=O)OCC)[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C32H29N3O4.C12H13NO3.C8H7N/c1-3-38-31(36)29-23(20-12-6-9-15-26(20)34-29)17-22-19-11-5-8-14-25(19)33-28(22)18-24-21-13-7-10-16-27(21)35-30(24)32(37)39-4-2;1-2-16-12(15)11-9(7-14)8-5-3-4-6-10(8)13-11;1-2-4-8-7(3-1)5-6-9-8/h5-16,33-35H,3-4,17-18H2,1-2H3;3-6,13-14H,2,7H2,1H3;1-6,9H
InChIKeyICEMLHIBBARFIF-UHFFFAOYSA-N
XLogP10.67
TPSA178.08 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.99
LogP ≤ 510.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole with MolForge

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Related Compounds

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3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
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dimethyl 3,4-bis(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
CID 11328262
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CID 90657760
benzyl 1-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]ethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
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H-Trp-Trp-Trp-OBn
CID 56669959
(8R,11S,14R,17S,23R,26S,30R)-26,28-dibenzyl-30-hydroxy-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-11-[(1R)-1-phenylmethoxyethyl]-1,4,10,13,16,19,25,28-octazapentacyclo[28.7.0.04,8.019,23.031,36]heptatriaconta-31,33,35-triene-3,9,12,15,18,24,27,37-octone
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4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole?
The IUPAC name of ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole (CID 158656359) is ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole.
What is the SMILES notation for ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole?
The canonical SMILES for ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole is CCOC(=O)c1[nH]c2ccccc2c1CO.CCOC(=O)c1[nH]c2ccccc2c1Cc1[nH]c2ccccc2c1Cc1c(C(=O)OCC)[nH]c2ccccc12.c1ccc2[nH]ccc2c1.
What is the InChIKey of ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole?
The InChIKey is ICEMLHIBBARFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4.C12H13NO3.C8H7N/c1-3-38-31(36)29-23(20-12-6-9-15-26(20)34-29)17-22-19-11-5-8-14-25(19)33-28(22)18-24-21-13-7-10-16-27(21)35-30(24)32(37)39-4-2;1-2-16-12(15)11-9(7-14)8-5-3-4-6-10(8)13-11;1-2-4-8-7(3-1)5-6-9-8/h5-16,33-35H,3-4,17-18H2,1-2H3;3-6,13-14H,2,7H2,1H3;1-6,9H.
What are the key properties of ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole?
ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole has a molecular weight of 855.99 g/mol, XLogP of 10.67, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(2-ethoxycarbonyl-1H-indol-3-yl)methyl]-1H-indol-3-yl]methyl]-1H-indole-2-carboxylate;ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate;1H-indole is sourced from PubChem (CID 158656359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).