2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid

C30H35F3N4O6 — CID 91499552

IUPAC2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1CN(C)Cc1c(CC(=O)O)c2c(C(F)(F)F)c(OC)ccc2n1C
InChIInChI=1S/C30H35F3N4O6/c1-35(2)14-21-18(11-26(38)39)17-10-25(43-6)16(9-20(17)34-21)13-36(3)15-23-19(12-27(40)41)28-22(37(23)4)7-8-24(42-5)29(28)30(31,32)33/h7-10,34H,11-15H2,1-6H3,(H,38,39)(H,40,41)
InChIKeyPIGYTEBQOFNQPQ-UHFFFAOYSA-N
MW604.63 g/mol
LogP4.64
Rot. Bonds12

About 2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid

2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid (PubChem CID 91499552) has the molecular formula C30H35F3N4O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid
PubChem CID91499552
Molecular FormulaC30H35F3N4O6
Molecular Weight604.63 g/mol
Exact Mass604.25
IUPAC Name2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1CN(C)Cc1c(CC(=O)O)c2c(C(F)(F)F)c(OC)ccc2n1C
InChIInChI=1S/C30H35F3N4O6/c1-35(2)14-21-18(11-26(38)39)17-10-25(43-6)16(9-20(17)34-21)13-36(3)15-23-19(12-27(40)41)28-22(37(23)4)7-8-24(42-5)29(28)30(31,32)33/h7-10,34H,11-15H2,1-6H3,(H,38,39)(H,40,41)
InChIKeyPIGYTEBQOFNQPQ-UHFFFAOYSA-N
XLogP4.64
TPSA120.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 49839234
2-[6-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 49872600
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
2-{1-[(2-{[6-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)hexyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860465
2-{1-[(2-{[7-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)heptyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860466
2-{1-[(2-{[8-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)octyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860467
Bis-indole Derivative, 9
CID 24860468
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-8-(2-(2-phenyl-1H-indol-3-yl)ethylamino)octanoic acid
CID 11578056
(S)-methyl 7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-8-(2-(2-phenyl-1H-indol-3-yl)ethylamino)octanoate
CID 11599797
2-[6-[[4-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 49872697
2-[6-[[3-(trifluoromethoxy)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 49872790

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid (CID 91499552) is 2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1CN(C)Cc1c(CC(=O)O)c2c(C(F)(F)F)c(OC)ccc2n1C.
What is the InChIKey of 2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid?
The InChIKey is PIGYTEBQOFNQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O6/c1-35(2)14-21-18(11-26(38)39)17-10-25(43-6)16(9-20(17)34-21)13-36(3)15-23-19(12-27(40)41)28-22(37(23)4)7-8-24(42-5)29(28)30(31,32)33/h7-10,34H,11-15H2,1-6H3,(H,38,39)(H,40,41).
What are the key properties of 2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid?
2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid has a molecular weight of 604.63 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[3-(carboxymethyl)-5-methoxy-1-methyl-4-(trifluoromethyl)indol-2-yl]methyl-methylamino]methyl]-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 91499552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).