ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid

C61H58N6O10 — CID 158001207

IUPACethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid
SMILESCCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2cccc3[nH]ccc23)Cc2ccccc2C1.O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2[nH]ccc12.O=C(O)c1cccc2[nH]ccc12
InChIInChI=1S/C21H20N2O3.C19H16N2O3.C12H15NO2.C9H7NO2/c1-2-26-20(25)21(12-14-6-3-4-7-15(14)13-21)23-19(24)17-8-5-9-18-16(17)10-11-22-18;22-17(15-6-3-7-16-14(15)8-9-20-16)21-19(18(23)24)10-12-4-1-2-5-13(12)11-19;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h3-11,22H,2,12-13H2,1H3,(H,23,24);1-9,20H,10-11H2,(H,21,22)(H,23,24);3-6H,2,7-8,13H2,1H3;1-5,10H,(H,11,12)
InChIKeyFDTJRRPKEPNIDD-UHFFFAOYSA-N
MW1035.17 g/mol
LogP8.43
Rot. Bonds10

About ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid

ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid (PubChem CID 158001207) has the molecular formula C61H58N6O10 and a molecular weight of 1035.17 g/mol. Its IUPAC name is ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid
PubChem CID158001207
Molecular FormulaC61H58N6O10
Molecular Weight1035.17 g/mol
Exact Mass1034.42
IUPAC Nameethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid
SMILESCCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2cccc3[nH]ccc23)Cc2ccccc2C1.O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2[nH]ccc12.O=C(O)c1cccc2[nH]ccc12
InChIInChI=1S/C21H20N2O3.C19H16N2O3.C12H15NO2.C9H7NO2/c1-2-26-20(25)21(12-14-6-3-4-7-15(14)13-21)23-19(24)17-8-5-9-18-16(17)10-11-22-18;22-17(15-6-3-7-16-14(15)8-9-20-16)21-19(18(23)24)10-12-4-1-2-5-13(12)11-19;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h3-11,22H,2,12-13H2,1H3,(H,23,24);1-9,20H,10-11H2,(H,21,22)(H,23,24);3-6H,2,7-8,13H2,1H3;1-5,10H,(H,11,12)
InChIKeyFDTJRRPKEPNIDD-UHFFFAOYSA-N
XLogP8.43
TPSA258.79 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.17
LogP ≤ 58.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid with MolForge

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Related Compounds

5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzene-1,3-dicarboxylic acid
CID 166606586
4-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[7-(4-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166606639
5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-(9H-fluoren-2-ylcarbamoylamino)-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 168275145
Fmoc-Lys-Trp-Lys-Lys-Lys(1)-Lys(2)-Gly-OH.Fmoc-Lys-Trp-Lys-Lys-Lys(3)-(2).Fmoc-Lys-Trp-Lys-Lys-(3).Fmoc-Lys-Trp-Lys-Lys-(1)
CID 168291335
Fmoc-Lys-Lys-Trp-Lys-Lys(1)-Lys(2)-Gly-OH.Fmoc-Lys-Lys-Trp-Lys-Lys(3)-(2).Fmoc-Lys-Lys-Trp-Lys-(3).Fmoc-Lys-Lys-Trp-Lys-(1)
CID 168291921
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
CID 166606551
4-[[3-[2-Carboxy-2-[3-[3-[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[1-[(4-carboxyphenyl)methyl]indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]indol-1-yl]methyl]benzoic acid
CID 155551310
3-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[7-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-7-yl]benzoic acid
CID 166626817
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 11228422
[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 54393934
[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate
CID 58883141
[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate
CID 59034275

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid?
The IUPAC name of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid (CID 158001207) is ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid.
What is the SMILES notation for ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid?
The canonical SMILES for ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid is CCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2cccc3[nH]ccc23)Cc2ccccc2C1.O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cccc2[nH]ccc12.O=C(O)c1cccc2[nH]ccc12.
What is the InChIKey of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid?
The InChIKey is FDTJRRPKEPNIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3.C19H16N2O3.C12H15NO2.C9H7NO2/c1-2-26-20(25)21(12-14-6-3-4-7-15(14)13-21)23-19(24)17-8-5-9-18-16(17)10-11-22-18;22-17(15-6-3-7-16-14(15)8-9-20-16)21-19(18(23)24)10-12-4-1-2-5-13(12)11-19;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h3-11,22H,2,12-13H2,1H3,(H,23,24);1-9,20H,10-11H2,(H,21,22)(H,23,24);3-6H,2,7-8,13H2,1H3;1-5,10H,(H,11,12).
What are the key properties of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid?
ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid has a molecular weight of 1035.17 g/mol, XLogP of 8.43, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylate;2-(1H-indole-4-carbonylamino)-1,3-dihydroindene-2-carboxylic acid;1H-indole-4-carboxylic acid is sourced from PubChem (CID 158001207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).