3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide

C33H40N4O4 — CID 67596232

IUPAC3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide
SMILESCN(C)CCn1c(C(=O)NCCCN2CCOCC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C33H40N4O4/c1-35(2)18-19-37-29-7-4-3-6-28(29)31(32(37)33(40)34-16-5-17-36-20-22-41-23-21-36)30(24-8-12-26(38)13-9-24)25-10-14-27(39)15-11-25/h3-4,6-15,30,38-39H,5,16-23H2,1-2H3,(H,34,40)
InChIKeyLLVHFMFNKHEDGU-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.25
Rot. Bonds11

About 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide

3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide (PubChem CID 67596232) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide
PubChem CID67596232
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Name3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide
SMILESCN(C)CCn1c(C(=O)NCCCN2CCOCC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C33H40N4O4/c1-35(2)18-19-37-29-7-4-3-6-28(29)31(32(37)33(40)34-16-5-17-36-20-22-41-23-21-36)30(24-8-12-26(38)13-9-24)25-10-14-27(39)15-11-25/h3-4,6-15,30,38-39H,5,16-23H2,1-2H3,(H,34,40)
InChIKeyLLVHFMFNKHEDGU-UHFFFAOYSA-N
XLogP4.25
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide
CID 67595092
3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide
CID 54210388
3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide
CID 67594337
3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 67595705
3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
CID 25073570
1-butyl-3-methyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
CID 110497283
N-(3-morpholin-4-ylpropyl)-1-propan-2-ylindole-3-carboxamide
CID 71701659
2-(1-ethyl-2-oxoquinolin-4-yl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 22334549
1-(2-aminoethyl)-3-benzhydryl-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
CID 67594143
4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
CID 67595617
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine
CID 67691929

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide?
The IUPAC name of 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide (CID 67596232) is 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide.
What is the SMILES notation for 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide?
The canonical SMILES for 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide is CN(C)CCn1c(C(=O)NCCCN2CCOCC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide?
The InChIKey is LLVHFMFNKHEDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-35(2)18-19-37-29-7-4-3-6-28(29)31(32(37)33(40)34-16-5-17-36-20-22-41-23-21-36)30(24-8-12-26(38)13-9-24)25-10-14-27(39)15-11-25/h3-4,6-15,30,38-39H,5,16-23H2,1-2H3,(H,34,40).
What are the key properties of 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide?
3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide is sourced from PubChem (CID 67596232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).