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

C35H32F3N5O6 — CID 66675077

IUPAC1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C)n(C(CC(N)=O)N(C)C)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21
InChIInChI=1S/C35H32F3N5O6/c1-18-28(43(19(2)31(18)34(47)48)30(42(3)4)17-29(39)44)16-26-25-12-11-24(15-27(25)41-33(26)46)49-23-10-6-9-22(14-23)40-32(45)20-7-5-8-21(13-20)35(36,37)38/h5-16,30H,17H2,1-4H3,(H2,39,44)(H,40,45)(H,41,46)(H,47,48)
InChIKeySKMQGPWEUGOFQX-UHFFFAOYSA-N
MW675.66 g/mol
LogP6.29
Rot. Bonds10

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

1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (PubChem CID 66675077) has the molecular formula C35H32F3N5O6 and a molecular weight of 675.66 g/mol. Its IUPAC name is 1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
PubChem CID66675077
Molecular FormulaC35H32F3N5O6
Molecular Weight675.66 g/mol
Exact Mass675.23
IUPAC Name1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C)n(C(CC(N)=O)N(C)C)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21
InChIInChI=1S/C35H32F3N5O6/c1-18-28(43(19(2)31(18)34(47)48)30(42(3)4)17-29(39)44)16-26-25-12-11-24(15-27(25)41-33(26)46)49-23-10-6-9-22(14-23)40-32(45)20-7-5-8-21(13-20)35(36,37)38/h5-16,30H,17H2,1-4H3,(H2,39,44)(H,40,45)(H,41,46)(H,47,48)
InChIKeySKMQGPWEUGOFQX-UHFFFAOYSA-N
XLogP6.29
TPSA155.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid (CID 66675077) is 1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(C)n(C(CC(N)=O)N(C)C)c1C=C1C(=O)Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21.
What is the InChIKey of 1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?
The InChIKey is SKMQGPWEUGOFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N5O6/c1-18-28(43(19(2)31(18)34(47)48)30(42(3)4)17-29(39)44)16-26-25-12-11-24(15-27(25)41-33(26)46)49-23-10-6-9-22(14-23)40-32(45)20-7-5-8-21(13-20)35(36,37)38/h5-16,30H,17H2,1-4H3,(H2,39,44)(H,40,45)(H,41,46)(H,47,48).
What are the key properties of 1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid?
1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid has a molecular weight of 675.66 g/mol, XLogP of 6.29, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-(dimethylamino)-3-oxopropyl]-2,4-dimethyl-5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 66675077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).