6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid

C19H23N5O5 — CID 170436922

IUPAC6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
SMILESCN(C)c1ccc2c(CC(O)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c[nH]c2c1
InChIInChI=1S/C19H23N5O5/c1-24(2)12-3-5-14-11(9-21-16(14)8-12)7-17(26)18(27)23-15(19(28)29)6-4-13(25)10-22-20/h3,5,8-10,15,17,21,26H,4,6-7H2,1-2H3,(H,23,27)(H,28,29)
InChIKeySTUGJUGBMXWWEB-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.36
Rot. Bonds10

About 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid

6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid (PubChem CID 170436922) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
PubChem CID170436922
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
SMILESCN(C)c1ccc2c(CC(O)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c[nH]c2c1
InChIInChI=1S/C19H23N5O5/c1-24(2)12-3-5-14-11(9-21-16(14)8-12)7-17(26)18(27)23-15(19(28)29)6-4-13(25)10-22-20/h3,5,8-10,15,17,21,26H,4,6-7H2,1-2H3,(H,23,27)(H,28,29)
InChIKeySTUGJUGBMXWWEB-UHFFFAOYSA-N
XLogP0.36
TPSA159.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
CID 170436898
(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436517
2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436801
(2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436778
propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015777
6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436654
(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436697
(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436535
6-diazo-2-[[3-(7-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-5-oxohexanoic acid
CID 170436882
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947
propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532473
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239

Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid (CID 170436922) is 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid is CN(C)c1ccc2c(CC(O)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c[nH]c2c1.
What is the InChIKey of 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid?
The InChIKey is STUGJUGBMXWWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-24(2)12-3-5-14-11(9-21-16(14)8-12)7-17(26)18(27)23-15(19(28)29)6-4-13(25)10-22-20/h3,5,8-10,15,17,21,26H,4,6-7H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid?
6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid has a molecular weight of 401.42 g/mol, XLogP of 0.36, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).