5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid

C35H34F3N5O4 — CID 71452105

IUPAC5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(C(F)(F)F)cn5)n(C)c4c3)ccc21
InChIInChI=1S/C35H34F3N5O4/c1-34(2,33(47)40-23-11-14-26-21(15-23)17-28(32(45)46)42(26)3)41-31(44)20-9-12-24-27(16-20)43(4)30(29(24)19-7-5-6-8-19)25-13-10-22(18-39-25)35(36,37)38/h9-19H,5-8H2,1-4H3,(H,40,47)(H,41,44)(H,45,46)
InChIKeyZRBBUMYAZPQOEL-UHFFFAOYSA-N
MW645.68 g/mol
LogP7.25
Rot. Bonds7

About 5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid

5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71452105) has the molecular formula C35H34F3N5O4 and a molecular weight of 645.68 g/mol. Its IUPAC name is 5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71452105
Molecular FormulaC35H34F3N5O4
Molecular Weight645.68 g/mol
Exact Mass645.26
IUPAC Name5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(C(F)(F)F)cn5)n(C)c4c3)ccc21
InChIInChI=1S/C35H34F3N5O4/c1-34(2,33(47)40-23-11-14-26-21(15-23)17-28(32(45)46)42(26)3)41-31(44)20-9-12-24-27(16-20)43(4)30(29(24)19-7-5-6-8-19)25-13-10-22(18-39-25)35(36,37)38/h9-19H,5-8H2,1-4H3,(H,40,47)(H,41,44)(H,45,46)
InChIKeyZRBBUMYAZPQOEL-UHFFFAOYSA-N
XLogP7.25
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71452105) is 5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(C(F)(F)F)cn5)n(C)c4c3)ccc21.
What is the InChIKey of 5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is ZRBBUMYAZPQOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O4/c1-34(2,33(47)40-23-11-14-26-21(15-23)17-28(32(45)46)42(26)3)41-31(44)20-9-12-24-27(16-20)43(4)30(29(24)19-7-5-6-8-19)25-13-10-22(18-39-25)35(36,37)38/h9-19H,5-8H2,1-4H3,(H,40,47)(H,41,44)(H,45,46).
What are the key properties of 5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 645.68 g/mol, XLogP of 7.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[3-cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71452105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).