tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

C37H36Cl2N2O3 — CID 78008394

IUPACtert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3ccc(Cl)cc3Cl)cc12
InChIInChI=1S/C37H36Cl2N2O3/c1-22-24(3)41(21-25-11-13-26(14-12-25)30-9-7-8-10-31(30)36(43)44-37(4,5)6)34-18-15-27(19-32(22)34)35(42)40-23(2)29-17-16-28(38)20-33(29)39/h7-20,23H,21H2,1-6H3,(H,40,42)
InChIKeyWXITXMHZMDKUCZ-UHFFFAOYSA-N
MW627.61 g/mol
LogP9.73
Rot. Bonds7

About tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 78008394) has the molecular formula C37H36Cl2N2O3 and a molecular weight of 627.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
PubChem CID78008394
Molecular FormulaC37H36Cl2N2O3
Molecular Weight627.61 g/mol
Exact Mass626.21
IUPAC Nametert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3ccc(Cl)cc3Cl)cc12
InChIInChI=1S/C37H36Cl2N2O3/c1-22-24(3)41(21-25-11-13-26(14-12-25)30-9-7-8-10-31(30)36(43)44-37(4,5)6)34-18-15-27(19-32(22)34)35(42)40-23(2)29-17-16-28(38)20-33(29)39/h7-20,23H,21H2,1-6H3,(H,40,42)
InChIKeyWXITXMHZMDKUCZ-UHFFFAOYSA-N
XLogP9.73
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074888
tert-butyl 2-[4-[[5-[1-(6-bromo-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 89251884
tert-butyl 2-[4-[[5-[[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 89251914
ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate
CID 71075103
tert-butyl 2-[4-[[5-[1-(6-cyclopropyl-2-pyridinyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 71074863
tert-butyl 2-[4-[[2,3-dimethyl-5-[[(1R)-1-piperidin-4-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoate
CID 71090112
tert-butyl 2-[4-[[2,3-dimethyl-5-(phenacylcarbamoyl)indol-1-yl]methyl]phenyl]benzoate
CID 71099414
N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099318
N-[(1R)-1-(4-chloro-2-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099343
2-[4-[[5-[1-[2-chloro-5-(trifluoromethyl)phenyl]ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71075013
tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate
CID 126554014
N-[1-(2-chlorophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71074913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 78008394) is tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)NC(C)c3ccc(Cl)cc3Cl)cc12.
What is the InChIKey of tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The InChIKey is WXITXMHZMDKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N2O3/c1-22-24(3)41(21-25-11-13-26(14-12-25)30-9-7-8-10-31(30)36(43)44-37(4,5)6)34-18-15-27(19-32(22)34)35(42)40-23(2)29-17-16-28(38)20-33(29)39/h7-20,23H,21H2,1-6H3,(H,40,42).
What are the key properties of tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 627.61 g/mol, XLogP of 9.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 78008394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).