3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol

C17H23N3O6 — CID 166640054

IUPAC3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol
SMILESCCO.NCCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H13N3O.C4H4O4.C2H6O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10;5-3(6)1-2-4(7)8;1-2-3/h1-2,5-6,14H,3-4,12H2,(H2,13,15);1-2H,(H,5,6)(H,7,8);3H,2H2,1H3/b;2-1+;
InChIKeyPXRDFKQOHIZHFX-JITBQSAISA-N
MW365.39 g/mol
LogP0.48
Rot. Bonds5

About 3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol

3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol (PubChem CID 166640054) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol
PubChem CID166640054
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol
SMILESCCO.NCCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H13N3O.C4H4O4.C2H6O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10;5-3(6)1-2-4(7)8;1-2-3/h1-2,5-6,14H,3-4,12H2,(H2,13,15);1-2H,(H,5,6)(H,7,8);3H,2H2,1H3/b;2-1+;
InChIKeyPXRDFKQOHIZHFX-JITBQSAISA-N
XLogP0.48
TPSA179.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.39
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol
CID 71308727
3-(2-aminoethyl)-1H-indole-5-carboxamide;(Z)-but-2-enedioic acid
CID 11709509
3-(2-amino-2-methylpropyl)-1H-indole-5-carboxamide
CID 20806603
1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone
CID 82380642
3-(2-aminoethyl)-N'-hydroxy-1H-indole-5-carboximidamide
CID 88521979
3-(2-amino-1,1,2,2-tetratritioethyl)-1H-indole-5-carboxamide
CID 53324620
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
3-(2-aminoethyl)-N-[2-[4-(dimethylamino)phenyl]ethyl]-1H-indole-5-carboxamide
CID 14326601
ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate
CID 54186822

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol?
The IUPAC name of 3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol (CID 166640054) is 3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol?
The canonical SMILES for 3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol is CCO.NCCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol?
The InChIKey is PXRDFKQOHIZHFX-JITBQSAISA-N. The full InChI is InChI=1S/C11H13N3O.C4H4O4.C2H6O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10;5-3(6)1-2-4(7)8;1-2-3/h1-2,5-6,14H,3-4,12H2,(H2,13,15);1-2H,(H,5,6)(H,7,8);3H,2H2,1H3/b;2-1+;.
What are the key properties of 3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol?
3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol has a molecular weight of 365.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol is sourced from PubChem (CID 166640054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).