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

C32H40N6O11 — CID 71308727

IUPACbis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol
SMILESCCO.NCCc1c[nH]c2ccc(C(N)=O)cc12.NCCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C11H13N3O.2C4H4O4.C2H6O/c2*12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10;2*5-3(6)1-2-4(7)8;1-2-3/h2*1-2,5-6,14H,3-4,12H2,(H2,13,15);2*1-2H,(H,5,6)(H,7,8);3H,2H2,1H3/b;;2*2-1-;
InChIKeyYZWXMWOYWFFLEC-BFIADXHOSA-N
MW684.70 g/mol
LogP0.96
Rot. Bonds10

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

bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol (PubChem CID 71308727) has the molecular formula C32H40N6O11 and a molecular weight of 684.70 g/mol. Its IUPAC name is bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol.

Molecular Properties

Compound Namebis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol
PubChem CID71308727
Molecular FormulaC32H40N6O11
Molecular Weight684.70 g/mol
Exact Mass684.28
IUPAC Namebis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol
SMILESCCO.NCCc1c[nH]c2ccc(C(N)=O)cc12.NCCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C11H13N3O.2C4H4O4.C2H6O/c2*12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10;2*5-3(6)1-2-4(7)8;1-2-3/h2*1-2,5-6,14H,3-4,12H2,(H2,13,15);2*1-2H,(H,5,6)(H,7,8);3H,2H2,1H3/b;;2*2-1-;
InChIKeyYZWXMWOYWFFLEC-BFIADXHOSA-N
XLogP0.96
TPSA339.23 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 50.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethyl)-1H-indole-5-carboxamide;(E)-but-2-enedioic acid;ethanol
CID 166640054
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 bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol?
The IUPAC name of bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol (CID 71308727) is bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol.
What is the SMILES notation for bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol?
The canonical SMILES for bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol is CCO.NCCc1c[nH]c2ccc(C(N)=O)cc12.NCCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol?
The InChIKey is YZWXMWOYWFFLEC-BFIADXHOSA-N. The full InChI is InChI=1S/2C11H13N3O.2C4H4O4.C2H6O/c2*12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10;2*5-3(6)1-2-4(7)8;1-2-3/h2*1-2,5-6,14H,3-4,12H2,(H2,13,15);2*1-2H,(H,5,6)(H,7,8);3H,2H2,1H3/b;;2*2-1-;.
What are the key properties of bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol?
bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol has a molecular weight of 684.70 g/mol, XLogP of 0.96, 10 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2-aminoethyl)-1H-indole-5-carboxamide);bis((Z)-but-2-enedioic acid);ethanol is sourced from PubChem (CID 71308727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).