methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate

C35H32F3N5O6 — CID 66675345

IUPACmethyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate
SMILESCNC(CC(N)=O)n1c(C)c(C(=O)OC)c(C)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21
InChIInChI=1S/C35H32F3N5O6/c1-18-28(43(30(40-3)17-29(39)44)19(2)31(18)34(47)48-4)16-26-25-12-11-24(15-27(25)42-33(26)46)49-23-10-6-9-22(14-23)41-32(45)20-7-5-8-21(13-20)35(36,37)38/h5-16,30,40H,17H2,1-4H3,(H2,39,44)(H,41,45)(H,42,46)
InChIKeyBREJQYPDSLSTGC-UHFFFAOYSA-N
MW675.66 g/mol
LogP6.04
Rot. Bonds10

About methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate

methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate (PubChem CID 66675345) has the molecular formula C35H32F3N5O6 and a molecular weight of 675.66 g/mol. Its IUPAC name is methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate
PubChem CID66675345
Molecular FormulaC35H32F3N5O6
Molecular Weight675.66 g/mol
Exact Mass675.23
IUPAC Namemethyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate
SMILESCNC(CC(N)=O)n1c(C)c(C(=O)OC)c(C)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21
InChIInChI=1S/C35H32F3N5O6/c1-18-28(43(30(40-3)17-29(39)44)19(2)31(18)34(47)48-4)16-26-25-12-11-24(15-27(25)42-33(26)46)49-23-10-6-9-22(14-23)41-32(45)20-7-5-8-21(13-20)35(36,37)38/h5-16,30,40H,17H2,1-4H3,(H2,39,44)(H,41,45)(H,42,46)
InChIKeyBREJQYPDSLSTGC-UHFFFAOYSA-N
XLogP6.04
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate (CID 66675345) is methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate is CNC(CC(N)=O)n1c(C)c(C(=O)OC)c(C)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21.
What is the InChIKey of methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate?
The InChIKey is BREJQYPDSLSTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N5O6/c1-18-28(43(30(40-3)17-29(39)44)19(2)31(18)34(47)48-4)16-26-25-12-11-24(15-27(25)42-33(26)46)49-23-10-6-9-22(14-23)41-32(45)20-7-5-8-21(13-20)35(36,37)38/h5-16,30,40H,17H2,1-4H3,(H2,39,44)(H,41,45)(H,42,46).
What are the key properties of methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate?
methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate has a molecular weight of 675.66 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-amino-1-(methylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 66675345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).