3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid

C36H34N6O5S — CID 177251592

IUPAC3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid
SMILESCn1ncc2cc(-c3ccc4c(c3)S(C(=O)O)(C(=O)O)c3cc(-c5ccc6c(cnn6C)c5)ccc3N4CCN3CCOCC3)ccc21
InChIInChI=1S/C36H34N6O5S/c1-39-29-7-3-23(17-27(29)21-37-39)25-5-9-31-33(19-25)48(35(43)44,36(45)46)34-20-26(24-4-8-30-28(18-24)22-38-40(30)2)6-10-32(34)42(31)12-11-41-13-15-47-16-14-41/h3-10,17-22H,11-16H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyQECSMVSJZJPDNR-UHFFFAOYSA-N
MW662.77 g/mol
LogP7.16
Rot. Bonds5

About 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid

3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid (PubChem CID 177251592) has the molecular formula C36H34N6O5S and a molecular weight of 662.77 g/mol. Its IUPAC name is 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid.

Molecular Properties

Compound Name3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid
PubChem CID177251592
Molecular FormulaC36H34N6O5S
Molecular Weight662.77 g/mol
Exact Mass662.23
IUPAC Name3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid
SMILESCn1ncc2cc(-c3ccc4c(c3)S(C(=O)O)(C(=O)O)c3cc(-c5ccc6c(cnn6C)c5)ccc3N4CCN3CCOCC3)ccc21
InChIInChI=1S/C36H34N6O5S/c1-39-29-7-3-23(17-27(29)21-37-39)25-5-9-31-33(19-25)48(35(43)44,36(45)46)34-20-26(24-4-8-30-28(18-24)22-38-40(30)2)6-10-32(34)42(31)12-11-41-13-15-47-16-14-41/h3-10,17-22H,11-16H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyQECSMVSJZJPDNR-UHFFFAOYSA-N
XLogP7.16
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid with MolForge

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Related Compounds

1-(1-methylindazol-5-yl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 69240065
methyl 4-[[6-(1-methylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276049
3-(1-methylindazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117357222
lithium 1-(2-morpholin-4-ylethyl)indazole-5-carboxylate
CID 164526522
2-(2-amino-5-phenylphenyl)-1-[1-(2-morpholin-4-ylethyl)indazol-5-yl]ethanone
CID 149000250
[4-[1-(hydroxymethyl)cyclopropanecarbonyl]piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 155267798
N-(2-amino-5-phenylphenyl)-1-(2-morpholin-4-ylethyl)indazole-5-carboxamide
CID 90116038
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 118621508
1-(2-morpholin-4-ylethyl)indazol-5-amine
CID 57416135
4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid
CID 171073816
4-[2-[3,7-bis(1H-indazol-6-yl)phenothiazin-10-yl]ethyl]morpholine
CID 171073413
1-methyl-5-[(4-methylpiperazin-1-yl)methyl]indazole
CID 145145756

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid?
The IUPAC name of 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid (CID 177251592) is 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid.
What is the SMILES notation for 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid?
The canonical SMILES for 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid is Cn1ncc2cc(-c3ccc4c(c3)S(C(=O)O)(C(=O)O)c3cc(-c5ccc6c(cnn6C)c5)ccc3N4CCN3CCOCC3)ccc21.
What is the InChIKey of 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid?
The InChIKey is QECSMVSJZJPDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O5S/c1-39-29-7-3-23(17-27(29)21-37-39)25-5-9-31-33(19-25)48(35(43)44,36(45)46)34-20-26(24-4-8-30-28(18-24)22-38-40(30)2)6-10-32(34)42(31)12-11-41-13-15-47-16-14-41/h3-10,17-22H,11-16H2,1-2H3,(H,43,44)(H,45,46).
What are the key properties of 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid?
3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid has a molecular weight of 662.77 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(1-methylindazol-5-yl)-10-(2-morpholin-4-ylethyl)phenothiazine-5,5-dicarboxylic acid is sourced from PubChem (CID 177251592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).