CID 70295888

C21H16Cl2N2NaO3 — CID 70295888

IUPAC—
SMILESO=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=C1CCCN(c2ccccc2)C1=O.[Na]
InChIInChI=1S/C21H16Cl2N2O3.Na/c22-13-10-16(23)18-15(19(21(27)28)24-17(18)11-13)9-12-5-4-8-25(20(12)26)14-6-2-1-3-7-14;/h1-3,6-7,9-11,24H,4-5,8H2,(H,27,28);
InChIKeyXQTXWJHMKWRNOQ-UHFFFAOYSA-N
MW438.27 g/mol
LogP5.00
Rot. Bonds3

About CID 70295888

CID 70295888 (PubChem CID 70295888) has the molecular formula C21H16Cl2N2NaO3 and a molecular weight of 438.27 g/mol.

Molecular Properties

Compound NameCID 70295888
PubChem CID70295888
Molecular FormulaC21H16Cl2N2NaO3
Molecular Weight438.27 g/mol
Exact Mass437.04
IUPAC Name—
SMILESO=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=C1CCCN(c2ccccc2)C1=O.[Na]
InChIInChI=1S/C21H16Cl2N2O3.Na/c22-13-10-16(23)18-15(19(21(27)28)24-17(18)11-13)9-12-5-4-8-25(20(12)26)14-6-2-1-3-7-14;/h1-3,6-7,9-11,24H,4-5,8H2,(H,27,28);
InChIKeyXQTXWJHMKWRNOQ-UHFFFAOYSA-N
XLogP5.00
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.27
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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GV-196771
CID 6913185
4-chloro-1H-indole-2-carboxylic acid
CID 90561
Gavestinel sodium
CID 16759177
Mdl-29951
CID 446916
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CID 987146
Mdl-105519
CID 6603913
3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
CID 155907493
3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 56839179

Frequently Asked Questions

What is the IUPAC name of CID 70295888?
The IUPAC name of CID 70295888 (CID 70295888) is not available.
What is the SMILES notation for CID 70295888?
The canonical SMILES for CID 70295888 is O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=C1CCCN(c2ccccc2)C1=O.[Na].
What is the InChIKey of CID 70295888?
The InChIKey is XQTXWJHMKWRNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3.Na/c22-13-10-16(23)18-15(19(21(27)28)24-17(18)11-13)9-12-5-4-8-25(20(12)26)14-6-2-1-3-7-14;/h1-3,6-7,9-11,24H,4-5,8H2,(H,27,28);.
What are the key properties of CID 70295888?
CID 70295888 has a molecular weight of 438.27 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70295888 is sourced from PubChem (CID 70295888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).