N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

C33H33N7O3 — CID 135441242

IUPACN-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(=O)c3ccc4c(/C=N/c5ccc(N6CCN(C)CC6)cc5)c(O)[nH]c4c3)cc2)n(C)n1
InChIInChI=1S/C33H33N7O3/c1-21-18-30(39(3)37-21)33(43)35-25-7-4-22(5-8-25)31(41)23-6-13-27-28(32(42)36-29(27)19-23)20-34-24-9-11-26(12-10-24)40-16-14-38(2)15-17-40/h4-13,18-20,36,42H,14-17H2,1-3H3,(H,35,43)/b34-20+
InChIKeyTWWZZBMSEHFBEU-QXUDOOCXSA-N
MW575.67 g/mol
LogP4.90
Rot. Bonds7

About N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 135441242) has the molecular formula C33H33N7O3 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID135441242
Molecular FormulaC33H33N7O3
Molecular Weight575.67 g/mol
Exact Mass575.26
IUPAC NameN-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(=O)c3ccc4c(/C=N/c5ccc(N6CCN(C)CC6)cc5)c(O)[nH]c4c3)cc2)n(C)n1
InChIInChI=1S/C33H33N7O3/c1-21-18-30(39(3)37-21)33(43)35-25-7-4-22(5-8-25)31(41)23-6-13-27-28(32(42)36-29(27)19-23)20-34-24-9-11-26(12-10-24)40-16-14-38(2)15-17-40/h4-13,18-20,36,42H,14-17H2,1-3H3,(H,35,43)/b34-20+
InChIKeyTWWZZBMSEHFBEU-QXUDOOCXSA-N
XLogP4.90
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Nintedanib carboxylic acid
CID 135461425
(Z)-N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carboxamide
CID 135837779
N-ethyl-2-hydroxy-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carboxamide
CID 135424663
N-ethyl-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide
CID 135438397
3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135461100
N-ethyl-2-hydroxy-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]iminomethyl]-1H-indole-6-carboxamide
CID 135461383
3-z-[1-(4-(Piperidin-1-yl-methyl)-anilino)-1-phenyl-methylene]-6-ethylcarbamoyl-2-indolinone
CID 135837680
3-z-[1-(4-(Piperidin-1-yl-methyl)-anilino)-1-phenyl-methylene]-6-diethylcarbamoyl-2-indolinone
CID 135837710
3-z-[1-(4-(Piperidin-1-yl-methyl)-anilino)-1-phenyl-methylene]-6-dimethylcarbamoyl-2-indolinone
CID 135837928
3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-N-methyl-1H-indole-6-carboxamide
CID 136032526
N-butyl-2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide
CID 136032543
3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 136032581

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 135441242) is N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(C(=O)c3ccc4c(/C=N/c5ccc(N6CCN(C)CC6)cc5)c(O)[nH]c4c3)cc2)n(C)n1.
What is the InChIKey of N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is TWWZZBMSEHFBEU-QXUDOOCXSA-N. The full InChI is InChI=1S/C33H33N7O3/c1-21-18-30(39(3)37-21)33(43)35-25-7-4-22(5-8-25)31(41)23-6-13-27-28(32(42)36-29(27)19-23)20-34-24-9-11-26(12-10-24)40-16-14-38(2)15-17-40/h4-13,18-20,36,42H,14-17H2,1-3H3,(H,35,43)/b34-20+.
What are the key properties of N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 135441242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).