N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C40H44F3N7O3 — CID 72566424

IUPACN-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCN1CCN(C(=O)c2c(C)[nH]c(C=C3C(=O)Nc4cc(Nc5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccc43)c2C)CC1
InChIInChI=1S/C40H44F3N7O3/c1-5-48(6-2)15-16-49-17-19-50(20-18-49)39(53)36-25(3)34(44-26(36)4)24-33-32-14-13-31(23-35(32)47-38(33)52)45-29-11-8-12-30(22-29)46-37(51)27-9-7-10-28(21-27)40(41,42)43/h7-14,21-24,44-45H,5-6,15-20H2,1-4H3,(H,46,51)(H,47,52)
InChIKeyMMZAVFIXGZCKGA-UHFFFAOYSA-N
MW727.83 g/mol
LogP7.24
Rot. Bonds11

About N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 72566424) has the molecular formula C40H44F3N7O3 and a molecular weight of 727.83 g/mol. Its IUPAC name is N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID72566424
Molecular FormulaC40H44F3N7O3
Molecular Weight727.83 g/mol
Exact Mass727.35
IUPAC NameN-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCN1CCN(C(=O)c2c(C)[nH]c(C=C3C(=O)Nc4cc(Nc5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccc43)c2C)CC1
InChIInChI=1S/C40H44F3N7O3/c1-5-48(6-2)15-16-49-17-19-50(20-18-49)39(53)36-25(3)34(44-26(36)4)24-33-32-14-13-31(23-35(32)47-38(33)52)45-29-11-8-12-30(22-29)46-37(51)27-9-7-10-28(21-27)40(41,42)43/h7-14,21-24,44-45H,5-6,15-20H2,1-4H3,(H,46,51)(H,47,52)
InChIKeyMMZAVFIXGZCKGA-UHFFFAOYSA-N
XLogP7.24
TPSA112.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.83
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

2,4-dimethyl-5-[(Z)-[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]anilino]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 11578370
N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 66674870
N-[3-[[(3Z)-3-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66675767
5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 11671534
2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 11672102
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[6-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 66674892
5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 66675953
5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 66675416
2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 68921921
2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 68871839
3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 59804374
2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 71815637

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 72566424) is N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CCN(CC)CCN1CCN(C(=O)c2c(C)[nH]c(C=C3C(=O)Nc4cc(Nc5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccc43)c2C)CC1.
What is the InChIKey of N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MMZAVFIXGZCKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N7O3/c1-5-48(6-2)15-16-49-17-19-50(20-18-49)39(53)36-25(3)34(44-26(36)4)24-33-32-14-13-31(23-35(32)47-38(33)52)45-29-11-8-12-30(22-29)46-37(51)27-9-7-10-28(21-27)40(41,42)43/h7-14,21-24,44-45H,5-6,15-20H2,1-4H3,(H,46,51)(H,47,52).
What are the key properties of N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 727.83 g/mol, XLogP of 7.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[[4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 72566424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).