3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide

C59H69N9O9 — CID 161117014

IUPAC3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide
SMILESC=C(O)[C@@H](N)Cc1c[nH]c2ccccc12.CC(=O)NCCc1c[nH]c2ccc(O)cc12.COc1ccc2c(c1)C(CCNC(C)=O)=CC2.NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O.NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C14H17NO2.C12H14N2O2.C12H14N2O.C11H12N2O3.C10H12N2O/c1-10(16)15-8-7-12-4-3-11-5-6-13(17-2)9-14(11)12;1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12;1-8(15)11(13)6-9-7-14-12-5-3-2-4-10(9)12;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h4-6,9H,3,7-8H2,1-2H3,(H,15,16);2-3,6-7,14,16H,4-5H2,1H3,(H,13,15);2-5,7,11,14-15H,1,6,13H2;1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-2,5-6,12-13H,3-4,11H2/t;;11-;;/m..0../s1
InChIKeyUKLIZGYJJNCGOG-MUUDHUNJSA-N
MW1048.25 g/mol
LogP8.02
Rot. Bonds15

About 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide

3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide (PubChem CID 161117014) has the molecular formula C59H69N9O9 and a molecular weight of 1048.25 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide
PubChem CID161117014
Molecular FormulaC59H69N9O9
Molecular Weight1048.25 g/mol
Exact Mass1047.52
IUPAC Name3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide
SMILESC=C(O)[C@@H](N)Cc1c[nH]c2ccccc12.CC(=O)NCCc1c[nH]c2ccc(O)cc12.COc1ccc2c(c1)C(CCNC(C)=O)=CC2.NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O.NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C14H17NO2.C12H14N2O2.C12H14N2O.C11H12N2O3.C10H12N2O/c1-10(16)15-8-7-12-4-3-11-5-6-13(17-2)9-14(11)12;1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12;1-8(15)11(13)6-9-7-14-12-5-3-2-4-10(9)12;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h4-6,9H,3,7-8H2,1-2H3,(H,15,16);2-3,6-7,14,16H,4-5H2,1H3,(H,13,15);2-5,7,11,14-15H,1,6,13H2;1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-2,5-6,12-13H,3-4,11H2/t;;11-;;/m..0../s1
InChIKeyUKLIZGYJJNCGOG-MUUDHUNJSA-N
XLogP8.02
TPSA326.87 Ų
H-Bond Donors14
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001048.25
LogP ≤ 58.02
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide with MolForge

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Related Compounds

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Men 10376
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CID 122661600
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoate
CID 16735704
H-[Trp-Arg-Nva-Arg-Tyr]3-NH2
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5A peptide
CID 121231406
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide?
The IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide (CID 161117014) is 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide?
The canonical SMILES for 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide is C=C(O)[C@@H](N)Cc1c[nH]c2ccccc12.CC(=O)NCCc1c[nH]c2ccc(O)cc12.COc1ccc2c(c1)C(CCNC(C)=O)=CC2.NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O.NCCc1c[nH]c2ccc(O)cc12.
What is the InChIKey of 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide?
The InChIKey is UKLIZGYJJNCGOG-MUUDHUNJSA-N. The full InChI is InChI=1S/C14H17NO2.C12H14N2O2.C12H14N2O.C11H12N2O3.C10H12N2O/c1-10(16)15-8-7-12-4-3-11-5-6-13(17-2)9-14(11)12;1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12;1-8(15)11(13)6-9-7-14-12-5-3-2-4-10(9)12;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h4-6,9H,3,7-8H2,1-2H3,(H,15,16);2-3,6-7,14,16H,4-5H2,1H3,(H,13,15);2-5,7,11,14-15H,1,6,13H2;1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-2,5-6,12-13H,3-4,11H2/t;;11-;;/m..0../s1.
What are the key properties of 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide?
3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide has a molecular weight of 1048.25 g/mol, XLogP of 8.02, 15 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(3S)-3-amino-4-(1H-indol-3-yl)but-1-en-2-ol;N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(6-methoxy-3H-inden-1-yl)ethyl]acetamide is sourced from PubChem (CID 161117014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).