(Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid

C16H17N3O2 — CID 134252734

IUPAC(Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid
SMILESC=N/C=C\C(C(=O)O)=C(/C)NCc1cccc2cc[nH]c12
InChIInChI=1S/C16H17N3O2/c1-11(14(16(20)21)7-8-17-2)19-10-13-5-3-4-12-6-9-18-15(12)13/h3-9,18-19H,2,10H2,1H3,(H,20,21)/b8-7-,14-11-
InChIKeySWRWXUULIUUBAB-OOKLLDCXSA-N
MW283.33 g/mol
LogP2.83
Rot. Bonds6

About (Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid

(Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid (PubChem CID 134252734) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid
PubChem CID134252734
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid
SMILESC=N/C=C\C(C(=O)O)=C(/C)NCc1cccc2cc[nH]c12
InChIInChI=1S/C16H17N3O2/c1-11(14(16(20)21)7-8-17-2)19-10-13-5-3-4-12-6-9-18-15(12)13/h3-9,18-19H,2,10H2,1H3,(H,20,21)/b8-7-,14-11-
InChIKeySWRWXUULIUUBAB-OOKLLDCXSA-N
XLogP2.83
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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(3S)-3-cyclopropyl-3-(1H-indol-7-ylmethylamino)propanoic acid
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N-(1H-indol-7-ylmethyl)pentan-3-amine;hydrochloride
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N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-N'-(1H-indol-7-ylmethyl)oxamide
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4-(1H-indol-7-yl)but-3-en-2-one
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid?
The IUPAC name of (Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid (CID 134252734) is (Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid?
The canonical SMILES for (Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid is C=N/C=C\C(C(=O)O)=C(/C)NCc1cccc2cc[nH]c12.
What is the InChIKey of (Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid?
The InChIKey is SWRWXUULIUUBAB-OOKLLDCXSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11(14(16(20)21)7-8-17-2)19-10-13-5-3-4-12-6-9-18-15(12)13/h3-9,18-19H,2,10H2,1H3,(H,20,21)/b8-7-,14-11-.
What are the key properties of (Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid?
(Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1H-indol-7-ylmethylamino)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid is sourced from PubChem (CID 134252734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).