3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid

C31H34F3N5O4 — CID 69316626

IUPAC3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid
SMILESCOc1c(CN(C)C)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(NC4CCN(C)C4)c3)cccc12
InChIInChI=1S/C31H34F3N5O4/c1-37(2)16-18-13-19(31(32,33)34)14-23(29(18)42-5)26-22-7-6-8-24(27(22)39(4)28(26)30(40)41)43-21-9-11-35-25(15-21)36-20-10-12-38(3)17-20/h6-9,11,13-15,20H,10,12,16-17H2,1-5H3,(H,35,36)(H,40,41)
InChIKeyRGJOTLDAXMWJGT-UHFFFAOYSA-N
MW597.64 g/mol
LogP5.94
Rot. Bonds9

About 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid

3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid (PubChem CID 69316626) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid
PubChem CID69316626
Molecular FormulaC31H34F3N5O4
Molecular Weight597.64 g/mol
Exact Mass597.26
IUPAC Name3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid
SMILESCOc1c(CN(C)C)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(NC4CCN(C)C4)c3)cccc12
InChIInChI=1S/C31H34F3N5O4/c1-37(2)16-18-13-19(31(32,33)34)14-23(29(18)42-5)26-22-7-6-8-24(27(22)39(4)28(26)30(40)41)43-21-9-11-35-25(15-21)36-20-10-12-38(3)17-20/h6-9,11,13-15,20H,10,12,16-17H2,1-5H3,(H,35,36)(H,40,41)
InChIKeyRGJOTLDAXMWJGT-UHFFFAOYSA-N
XLogP5.94
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid (CID 69316626) is 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid is COc1c(CN(C)C)cc(C(F)(F)F)cc1-c1c(C(=O)O)n(C)c2c(Oc3ccnc(NC4CCN(C)C4)c3)cccc12.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid?
The InChIKey is RGJOTLDAXMWJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-37(2)16-18-13-19(31(32,33)34)14-23(29(18)42-5)26-22-7-6-8-24(27(22)39(4)28(26)30(40)41)43-21-9-11-35-25(15-21)36-20-10-12-38(3)17-20/h6-9,11,13-15,20H,10,12,16-17H2,1-5H3,(H,35,36)(H,40,41).
What are the key properties of 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid?
3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid has a molecular weight of 597.64 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[[2-[(1-methylpyrrolidin-3-yl)amino]-4-pyridinyl]oxy]indole-2-carboxylic acid is sourced from PubChem (CID 69316626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).