diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride

C92H119ClN12O18 — CID 157260747

IUPACdiethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride
SMILESCC(C)NC(C)c1c[nH]c2ccccc12.CCOC(=O)C(N)(C(=O)OCC)C(C)c1c[nH]c2ccccc12.CCOC(=O)C(N)[C@@H](C)c1c[nH]c2ccccc12.CCOC(=O)C(N)[C@H](C)c1c[nH]c2ccccc12.CCOC(=O)C(NC=O)(C(=O)OCC)C(C)c1c[nH]c2ccccc12.CCOC(=O)C(NC=O)C(=O)OCC.Cl.c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H22N2O5.C17H22N2O4.2C14H18N2O2.C13H18N2.C8H13NO5.C8H7N.ClH/c1-4-24-16(22)18(20-11-21,17(23)25-5-2)12(3)14-10-19-15-9-7-6-8-13(14)15;1-4-22-15(20)17(18,16(21)23-5-2)11(3)13-10-19-14-9-7-6-8-12(13)14;2*1-3-18-14(17)13(15)9(2)11-8-16-12-7-5-4-6-10(11)12;1-9(2)15-10(3)12-8-14-13-7-5-4-6-11(12)13;1-3-13-7(11)6(9-5-10)8(12)14-4-2;1-2-4-8-7(3-1)5-6-9-8;/h6-12,19H,4-5H2,1-3H3,(H,20,21);6-11,19H,4-5,18H2,1-3H3;2*4-9,13,16H,3,15H2,1-2H3;4-10,14-15H,1-3H3;5-6H,3-4H2,1-2H3,(H,9,10);1-6,9H;1H/t;;2*9-,13?;;;;/m..10..../s1
InChIKeyQWCSRYVDTZKHRS-HQAKDJRMSA-N
MW1716.48 g/mol
LogP13.34
Rot. Bonds31

About diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride

diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride (PubChem CID 157260747) has the molecular formula C92H119ClN12O18 and a molecular weight of 1716.48 g/mol. Its IUPAC name is diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Namediethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride
PubChem CID157260747
Molecular FormulaC92H119ClN12O18
Molecular Weight1716.48 g/mol
Exact Mass1714.85
IUPAC Namediethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride
SMILESCC(C)NC(C)c1c[nH]c2ccccc12.CCOC(=O)C(N)(C(=O)OCC)C(C)c1c[nH]c2ccccc12.CCOC(=O)C(N)[C@@H](C)c1c[nH]c2ccccc12.CCOC(=O)C(N)[C@H](C)c1c[nH]c2ccccc12.CCOC(=O)C(NC=O)(C(=O)OCC)C(C)c1c[nH]c2ccccc12.CCOC(=O)C(NC=O)C(=O)OCC.Cl.c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H22N2O5.C17H22N2O4.2C14H18N2O2.C13H18N2.C8H13NO5.C8H7N.ClH/c1-4-24-16(22)18(20-11-21,17(23)25-5-2)12(3)14-10-19-15-9-7-6-8-13(14)15;1-4-22-15(20)17(18,16(21)23-5-2)11(3)13-10-19-14-9-7-6-8-12(13)14;2*1-3-18-14(17)13(15)9(2)11-8-16-12-7-5-4-6-10(11)12;1-9(2)15-10(3)12-8-14-13-7-5-4-6-11(12)13;1-3-13-7(11)6(9-5-10)8(12)14-4-2;1-2-4-8-7(3-1)5-6-9-8;/h6-12,19H,4-5H2,1-3H3,(H,20,21);6-11,19H,4-5,18H2,1-3H3;2*4-9,13,16H,3,15H2,1-2H3;4-10,14-15H,1-3H3;5-6H,3-4H2,1-2H3,(H,9,10);1-6,9H;1H/t;;2*9-,13?;;;;/m..10..../s1
InChIKeyQWCSRYVDTZKHRS-HQAKDJRMSA-N
XLogP13.34
TPSA453.43 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001716.48
LogP ≤ 513.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride with MolForge

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Related Compounds

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CID 16132269
Gramicidina
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Gramicidin D
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Gramicidin
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(2R)-2-[[4-[3-[3-[3-[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-7-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 155533241
Pwgf(CH2NH)wwfw
CID 44302261
CID 134143119
CID 134143119
lauroyl-Lys-Lys-Trp-Lys-Lys(1)-Lys(2)-Gly-OH.lauroyl-Lys-Lys-Trp-Lys-Lys(3)-(2).lauroyl-Lys-Lys-Trp-Lys-(3).lauroyl-Lys-Lys-Trp-Lys-(1)
CID 168269353
lauroyl-Lys-Trp-Lys-Lys-Lys(1)-Lys(2)-Gly-OH.lauroyl-Lys-Trp-Lys-Lys-Lys(3)-(2).lauroyl-Lys-Trp-Lys-Lys-(3).lauroyl-Lys-Trp-Lys-Lys-(1)
CID 168269807
palmitoyl-Lys-Trp-Lys-Lys-Lys(1)-Lys(2)-Gly-OH.palmitoyl-Lys-Trp-Lys-Lys-Lys(3)-(2).palmitoyl-Lys-Trp-Lys-Lys-(3).palmitoyl-Lys-Trp-Lys-Lys-(1)
CID 168272124
H-Ser-Ser-Ala-Asp-Pro-Asn-Ser-Asp-Trp-Asn-Ala-Pro-Ala-Glu-Glu-Trp-Gly-Asn-Trp-Val-Asp-Glu-OH
CID 168272697

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride?
The IUPAC name of diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride (CID 157260747) is diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride.
What is the SMILES notation for diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride?
The canonical SMILES for diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride is CC(C)NC(C)c1c[nH]c2ccccc12.CCOC(=O)C(N)(C(=O)OCC)C(C)c1c[nH]c2ccccc12.CCOC(=O)C(N)[C@@H](C)c1c[nH]c2ccccc12.CCOC(=O)C(N)[C@H](C)c1c[nH]c2ccccc12.CCOC(=O)C(NC=O)(C(=O)OCC)C(C)c1c[nH]c2ccccc12.CCOC(=O)C(NC=O)C(=O)OCC.Cl.c1ccc2[nH]ccc2c1.
What is the InChIKey of diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride?
The InChIKey is QWCSRYVDTZKHRS-HQAKDJRMSA-N. The full InChI is InChI=1S/C18H22N2O5.C17H22N2O4.2C14H18N2O2.C13H18N2.C8H13NO5.C8H7N.ClH/c1-4-24-16(22)18(20-11-21,17(23)25-5-2)12(3)14-10-19-15-9-7-6-8-13(14)15;1-4-22-15(20)17(18,16(21)23-5-2)11(3)13-10-19-14-9-7-6-8-12(13)14;2*1-3-18-14(17)13(15)9(2)11-8-16-12-7-5-4-6-10(11)12;1-9(2)15-10(3)12-8-14-13-7-5-4-6-11(12)13;1-3-13-7(11)6(9-5-10)8(12)14-4-2;1-2-4-8-7(3-1)5-6-9-8;/h6-12,19H,4-5H2,1-3H3,(H,20,21);6-11,19H,4-5,18H2,1-3H3;2*4-9,13,16H,3,15H2,1-2H3;4-10,14-15H,1-3H3;5-6H,3-4H2,1-2H3,(H,9,10);1-6,9H;1H/t;;2*9-,13?;;;;/m..10..../s1.
What are the key properties of diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride?
diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride has a molecular weight of 1716.48 g/mol, XLogP of 13.34, 31 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate;diethyl 2-formamidopropanedioate;ethyl (3R)-2-amino-3-(1H-indol-3-yl)butanoate;ethyl (3S)-2-amino-3-(1H-indol-3-yl)butanoate;1H-indole;N-[1-(1H-indol-3-yl)ethyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 157260747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).