(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid

C21H15ClN2O4 — CID 7068208

IUPAC(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C1/C(=N/[C@H](Cc2c[nH]c3ccccc23)C(=O)O)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C21H15ClN2O4/c22-17-18(20(26)14-7-2-1-6-13(14)19(17)25)24-16(21(27)28)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16-17,23H,9H2,(H,27,28)/b24-18+/t16-,17?/m1/s1
InChIKeyMTMVUWNZIGGWJD-OYHCCHKSSA-N
MW394.81 g/mol
LogP3.29
Rot. Bonds4

About (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 7068208) has the molecular formula C21H15ClN2O4 and a molecular weight of 394.81 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID7068208
Molecular FormulaC21H15ClN2O4
Molecular Weight394.81 g/mol
Exact Mass394.07
IUPAC Name(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C1/C(=N/[C@H](Cc2c[nH]c3ccccc23)C(=O)O)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C21H15ClN2O4/c22-17-18(20(26)14-7-2-1-6-13(14)19(17)25)24-16(21(27)28)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16-17,23H,9H2,(H,27,28)/b24-18+/t16-,17?/m1/s1
InChIKeyMTMVUWNZIGGWJD-OYHCCHKSSA-N
XLogP3.29
TPSA99.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
CID 7068180
(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
CID 87649532
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-oxidoazanium
CID 141482049
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
CID 70188356
CID 70188356

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid (CID 7068208) is (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid is O=C1/C(=N/[C@H](Cc2c[nH]c3ccccc23)C(=O)O)C(Cl)C(=O)c2ccccc21.
What is the InChIKey of (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is MTMVUWNZIGGWJD-OYHCCHKSSA-N. The full InChI is InChI=1S/C21H15ClN2O4/c22-17-18(20(26)14-7-2-1-6-13(14)19(17)25)24-16(21(27)28)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16-17,23H,9H2,(H,27,28)/b24-18+/t16-,17?/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 394.81 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 7068208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).