2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid

C33H37N5O4 — CID 137215848

IUPAC2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid
SMILESCc1cc2c(/C(=N/c3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)c3ccccc3)c(O)n(C)c2cc1C(=O)O
InChIInChI=1S/C33H37N5O4/c1-22-20-27-28(21-26(22)33(41)42)37(3)32(40)29(27)30(23-8-5-4-6-9-23)35-25-12-10-24(11-13-25)31(39)34-14-7-15-38-18-16-36(2)17-19-38/h4-6,8-13,20-21,40H,7,14-19H2,1-3H3,(H,34,39)(H,41,42)/b35-30+
InChIKeyWBRFEERWLXMPSD-WUZYOQQESA-N
MW567.69 g/mol
LogP4.43
Rot. Bonds9

About 2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid

2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid (PubChem CID 137215848) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid
PubChem CID137215848
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid
SMILESCc1cc2c(/C(=N/c3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)c3ccccc3)c(O)n(C)c2cc1C(=O)O
InChIInChI=1S/C33H37N5O4/c1-22-20-27-28(21-26(22)33(41)42)37(3)32(40)29(27)30(23-8-5-4-6-9-23)35-25-12-10-24(11-13-25)31(39)34-14-7-15-38-18-16-36(2)17-19-38/h4-6,8-13,20-21,40H,7,14-19H2,1-3H3,(H,34,39)(H,41,42)/b35-30+
InChIKeyWBRFEERWLXMPSD-WUZYOQQESA-N
XLogP4.43
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-methyl-3-[N-[4-[2-(3-oxopiperazin-1-yl)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
CID 137215836
4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide
CID 155000553
2-N,7-N-bis[3-(4-methylpiperazin-1-yl)propyl]-9-oxoxanthene-2,7-dicarboxamide
CID 54338872
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914
3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787
N-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-ylbenzamide
CID 59186291
methyl 3-[N-[4-[4-(4-acetylpiperazin-1-yl)butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
CID 159595909
6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylcinnoline-4-carboxamide
CID 46288142
4-azido-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 86629801
2-amino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 61249597
methyl 2-hydroxy-3-[N-[4-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-5-methyl-1H-indole-6-carboxylate
CID 137177803
tert-butyl 2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetate;2-[4-[4-[[(1,6-diacetyl-2-hydroxy-5-methylindol-3-yl)-phenylmethylidene]amino]benzoyl]piperazin-1-yl]acetic acid
CID 162040747

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid?
The IUPAC name of 2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid (CID 137215848) is 2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid?
The canonical SMILES for 2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid is Cc1cc2c(/C(=N/c3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)c3ccccc3)c(O)n(C)c2cc1C(=O)O.
What is the InChIKey of 2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid?
The InChIKey is WBRFEERWLXMPSD-WUZYOQQESA-N. The full InChI is InChI=1S/C33H37N5O4/c1-22-20-27-28(21-26(22)33(41)42)37(3)32(40)29(27)30(23-8-5-4-6-9-23)35-25-12-10-24(11-13-25)31(39)34-14-7-15-38-18-16-36(2)17-19-38/h4-6,8-13,20-21,40H,7,14-19H2,1-3H3,(H,34,39)(H,41,42)/b35-30+.
What are the key properties of 2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid?
2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid has a molecular weight of 567.69 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,5-dimethyl-3-[N-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylic acid is sourced from PubChem (CID 137215848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).