2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid

C18H17N5O5 — CID 170436801

IUPAC2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
SMILESN#Cc1cccc2c(CC(O)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c[nH]c12
InChIInChI=1S/C18H17N5O5/c19-7-10-2-1-3-13-11(8-21-16(10)13)6-15(25)17(26)23-14(18(27)28)5-4-12(24)9-22-20/h1-3,8-9,14-15,21,25H,4-6H2,(H,23,26)(H,27,28)
InChIKeyCZWJCTLJXNDMQX-UHFFFAOYSA-N
MW383.36 g/mol
LogP0.16
Rot. Bonds9

About 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid

2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid (PubChem CID 170436801) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid.

Molecular Properties

Compound Name2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
PubChem CID170436801
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
SMILESN#Cc1cccc2c(CC(O)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c[nH]c12
InChIInChI=1S/C18H17N5O5/c19-7-10-2-1-3-13-11(8-21-16(10)13)6-15(25)17(26)23-14(18(27)28)5-4-12(24)9-22-20/h1-3,8-9,14-15,21,25H,4-6H2,(H,23,26)(H,27,28)
InChIKeyCZWJCTLJXNDMQX-UHFFFAOYSA-N
XLogP0.16
TPSA179.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 50.16
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 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532473
(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436535
(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
CID 170436898
6-diazo-2-[[3-(7-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-5-oxohexanoic acid
CID 170436882
6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
CID 170436922
6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436654
propan-2-yl (2S)-2-[[(2S)-2-(2-cyanoacetyl)oxy-3-(7-fluoro-1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532466
(2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436778
(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436697
(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436517
propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532333
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid?
The IUPAC name of 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid (CID 170436801) is 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid.
What is the SMILES notation for 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid?
The canonical SMILES for 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid is N#Cc1cccc2c(CC(O)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c[nH]c12.
What is the InChIKey of 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid?
The InChIKey is CZWJCTLJXNDMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5/c19-7-10-2-1-3-13-11(8-21-16(10)13)6-15(25)17(26)23-14(18(27)28)5-4-12(24)9-22-20/h1-3,8-9,14-15,21,25H,4-6H2,(H,23,26)(H,27,28).
What are the key properties of 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid?
2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid has a molecular weight of 383.36 g/mol, XLogP of 0.16, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid is sourced from PubChem (CID 170436801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).