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

C34H35N7O3 — CID 135441315

IUPAC2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=N/c4ccc(N5CCN(C)CC5)cc4)c(O)[nH]c3c2)c1
InChIInChI=1S/C34H35N7O3/c1-4-41-31(18-22(2)38-41)34(44)36-26-7-5-6-23(19-26)32(42)24-8-13-28-29(33(43)37-30(28)20-24)21-35-25-9-11-27(12-10-25)40-16-14-39(3)15-17-40/h5-13,18-21,37,43H,4,14-17H2,1-3H3,(H,36,44)/b35-21+
InChIKeyLYSNOMKFCDDFDV-XICOUIIWSA-N
MW589.70 g/mol
LogP5.38
Rot. Bonds8

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

2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 135441315) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID135441315
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=N/c4ccc(N5CCN(C)CC5)cc4)c(O)[nH]c3c2)c1
InChIInChI=1S/C34H35N7O3/c1-4-41-31(18-22(2)38-41)34(44)36-26-7-5-6-23(19-26)32(42)24-8-13-28-29(33(43)37-30(28)20-24)21-35-25-9-11-27(12-10-25)40-16-14-39(3)15-17-40/h5-13,18-21,37,43H,4,14-17H2,1-3H3,(H,36,44)/b35-21+
InChIKeyLYSNOMKFCDDFDV-XICOUIIWSA-N
XLogP5.38
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.38
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
CID 135423438
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
CID 146386401
CID 146386401
methyl 2-hydroxy-3-[N-[4-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]-5-oxopyrrolidin-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 136299435
3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135422347
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-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135467126
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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 135441315) is 2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=N/c4ccc(N5CCN(C)CC5)cc4)c(O)[nH]c3c2)c1.
What is the InChIKey of 2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is LYSNOMKFCDDFDV-XICOUIIWSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-4-41-31(18-22(2)38-41)34(44)36-26-7-5-6-23(19-26)32(42)24-8-13-28-29(33(43)37-30(28)20-24)21-35-25-9-11-27(12-10-25)40-16-14-39(3)15-17-40/h5-13,18-21,37,43H,4,14-17H2,1-3H3,(H,36,44)/b35-21+.
What are the key properties of 2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 589.70 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 135441315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).