ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate

C43H50N2O3 — CID 19024845

IUPACethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2cccc(N(C)C(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)c2)c2ccccc21
InChIInChI=1S/C43H50N2O3/c1-7-48-41(46)16-11-25-45-29-39(38-14-8-9-15-40(38)45)43(47)36-12-10-13-37(28-36)44(6)42(34-21-17-32(18-22-34)26-30(2)3)35-23-19-33(20-24-35)27-31(4)5/h8-10,12-15,17-24,28-31,42H,7,11,16,25-27H2,1-6H3
InChIKeyOAGMKDDUZUKYSE-UHFFFAOYSA-N
MW642.88 g/mol
LogP9.84
Rot. Bonds15

About ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate

ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate (PubChem CID 19024845) has the molecular formula C43H50N2O3 and a molecular weight of 642.88 g/mol. Its IUPAC name is ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate
PubChem CID19024845
Molecular FormulaC43H50N2O3
Molecular Weight642.88 g/mol
Exact Mass642.38
IUPAC Nameethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2cccc(N(C)C(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)c2)c2ccccc21
InChIInChI=1S/C43H50N2O3/c1-7-48-41(46)16-11-25-45-29-39(38-14-8-9-15-40(38)45)43(47)36-12-10-13-37(28-36)44(6)42(34-21-17-32(18-22-34)26-30(2)3)35-23-19-33(20-24-35)27-31(4)5/h8-10,12-15,17-24,28-31,42H,7,11,16,25-27H2,1-6H3
InChIKeyOAGMKDDUZUKYSE-UHFFFAOYSA-N
XLogP9.84
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.88
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
CID 19024837
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate
CID 10897067
ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate
CID 10864907
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]ethyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024827
4-[3-[3-[benzyl-[1-[4-(2-methylpropyl)phenyl]propyl]amino]benzoyl]indol-1-yl]butanoic acid
CID 19024780
4-[3-[3-[2-(diethylamino)-1-[4-(2-methylpropyl)phenyl]-2-oxoethoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024746
4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
CID 19024747
ethyl 4-[3-(4-methoxybenzoyl)indol-1-yl]butanoate
CID 10959466
4-[3-[4-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-1-yl]butanoic acid
CID 19024781
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]indol-1-yl]butanoic acid
CID 11005386
4-[3-[4-[1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indol-1-yl]butanoic acid
CID 10940186
ethyl 4-[3-[3-(3-chloropropoxy)-4-(4-ethyl-N-methylanilino)benzoyl]indol-1-yl]butanoate
CID 70231611

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate (CID 19024845) is ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate is CCOC(=O)CCCn1cc(C(=O)c2cccc(N(C)C(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)c2)c2ccccc21.
What is the InChIKey of ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate?
The InChIKey is OAGMKDDUZUKYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2O3/c1-7-48-41(46)16-11-25-45-29-39(38-14-8-9-15-40(38)45)43(47)36-12-10-13-37(28-36)44(6)42(34-21-17-32(18-22-34)26-30(2)3)35-23-19-33(20-24-35)27-31(4)5/h8-10,12-15,17-24,28-31,42H,7,11,16,25-27H2,1-6H3.
What are the key properties of ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate?
ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate has a molecular weight of 642.88 g/mol, XLogP of 9.84, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methyl-methylamino]benzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 19024845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).