3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid

C51H50ClF3N4O6 — CID 177378810

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(OC(F)(F)F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIInChI=1S/C51H50ClF3N4O6/c1-33-29-39(30-34(2)46(33)52)64-26-8-14-44-43-13-7-12-42(47(43)59(48(44)50(61)62)23-22-57-24-27-63-28-25-57)40-10-4-3-9-36(40)31-58-32-37(41-11-5-6-15-45(41)58)20-21-56-49(60)35-16-18-38(19-17-35)65-51(53,54)55/h3-7,9-13,15-19,29-30,32H,8,14,20-28,31H2,1-2H3,(H,56,60)(H,61,62)
InChIKeyTYRBVXAXYLJPFS-UHFFFAOYSA-N
MW907.43 g/mol
LogP10.49
Rot. Bonds17

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid (PubChem CID 177378810) has the molecular formula C51H50ClF3N4O6 and a molecular weight of 907.43 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid
PubChem CID177378810
Molecular FormulaC51H50ClF3N4O6
Molecular Weight907.43 g/mol
Exact Mass906.34
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(OC(F)(F)F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIInChI=1S/C51H50ClF3N4O6/c1-33-29-39(30-34(2)46(33)52)64-26-8-14-44-43-13-7-12-42(47(43)59(48(44)50(61)62)23-22-57-24-27-63-28-25-57)40-10-4-3-9-36(40)31-58-32-37(41-11-5-6-15-45(41)58)20-21-56-49(60)35-16-18-38(19-17-35)65-51(53,54)55/h3-7,9-13,15-19,29-30,32H,8,14,20-28,31H2,1-2H3,(H,56,60)(H,61,62)
InChIKeyTYRBVXAXYLJPFS-UHFFFAOYSA-N
XLogP10.49
TPSA107.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.43
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid (CID 177378810) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(OC(F)(F)F)cc5)c5ccccc54)cccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid?
The InChIKey is TYRBVXAXYLJPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50ClF3N4O6/c1-33-29-39(30-34(2)46(33)52)64-26-8-14-44-43-13-7-12-42(47(43)59(48(44)50(61)62)23-22-57-24-27-63-28-25-57)40-10-4-3-9-36(40)31-58-32-37(41-11-5-6-15-45(41)58)20-21-56-49(60)35-16-18-38(19-17-35)65-51(53,54)55/h3-7,9-13,15-19,29-30,32H,8,14,20-28,31H2,1-2H3,(H,56,60)(H,61,62).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid has a molecular weight of 907.43 g/mol, XLogP of 10.49, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)-7-[2-[[3-[2-[[4-(trifluoromethoxy)benzoyl]amino]ethyl]indol-1-yl]methyl]phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 177378810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).