3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide

C37H42N4O5 — CID 67595046

IUPAC3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
SMILESCOCOc1ccc(C(c2ccc(OCOC)cc2)c2c(C(=O)NCCc3ccncc3)n(CCN(C)C)c3ccccc23)cc1
InChIInChI=1S/C37H42N4O5/c1-40(2)23-24-41-33-8-6-5-7-32(33)35(36(41)37(42)39-22-19-27-17-20-38-21-18-27)34(28-9-13-30(14-10-28)45-25-43-3)29-11-15-31(16-12-29)46-26-44-4/h5-18,20-21,34H,19,22-26H2,1-4H3,(H,39,42)
InChIKeyIYLMYVKVOPIXKQ-UHFFFAOYSA-N
MW622.77 g/mol
LogP5.72
Rot. Bonds16

About 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide

3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide (PubChem CID 67595046) has the molecular formula C37H42N4O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
PubChem CID67595046
Molecular FormulaC37H42N4O5
Molecular Weight622.77 g/mol
Exact Mass622.32
IUPAC Name3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
SMILESCOCOc1ccc(C(c2ccc(OCOC)cc2)c2c(C(=O)NCCc3ccncc3)n(CCN(C)C)c3ccccc23)cc1
InChIInChI=1S/C37H42N4O5/c1-40(2)23-24-41-33-8-6-5-7-32(33)35(36(41)37(42)39-22-19-27-17-20-38-21-18-27)34(28-9-13-30(14-10-28)45-25-43-3)29-11-15-31(16-12-29)46-26-44-4/h5-18,20-21,34H,19,22-26H2,1-4H3,(H,39,42)
InChIKeyIYLMYVKVOPIXKQ-UHFFFAOYSA-N
XLogP5.72
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
N-cyclooctyl-3-[[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethyl]-1-[2-(dimethylamino)ethyl]indole-2-carboxamide
CID 67596039
3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide
CID 54210388
2-[3-[bis[4-(methoxymethoxy)phenyl]methyl]-2-morpholin-4-ylsulfonylindol-1-yl]-N,N-dimethylethanamine
CID 67691929
3-benzhydryl-N-cyclohexyl-1-[2-(dimethylamino)ethyl]indole-2-carboxamide;hydrochloride
CID 67595051
1-butyl-N-[2-(4-methoxyphenyl)ethyl]-3-methylindole-2-carboxamide
CID 110497281
2-(benzimidazol-1-yl)-N-(2-pyridin-4-ylethyl)propanamide
CID 75679386
N,1,3-trimethyl-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
CID 113204375
N-[2-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 2516124
4-(2-methoxyethoxy)-N-(2-phenylethyl)benzamide
CID 15943281
2,2-dimethyl-N-(2-phenylethyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963643
3-(4-methoxyphenoxy)-N-(pyridin-4-ylmethyl)propanamide
CID 110678375

Frequently Asked Questions

What is the IUPAC name of 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide?
The IUPAC name of 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide (CID 67595046) is 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide.
What is the SMILES notation for 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide?
The canonical SMILES for 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide is COCOc1ccc(C(c2ccc(OCOC)cc2)c2c(C(=O)NCCc3ccncc3)n(CCN(C)C)c3ccccc23)cc1.
What is the InChIKey of 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide?
The InChIKey is IYLMYVKVOPIXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O5/c1-40(2)23-24-41-33-8-6-5-7-32(33)35(36(41)37(42)39-22-19-27-17-20-38-21-18-27)34(28-9-13-30(14-10-28)45-25-43-3)29-11-15-31(16-12-29)46-26-44-4/h5-18,20-21,34H,19,22-26H2,1-4H3,(H,39,42).
What are the key properties of 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide?
3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide has a molecular weight of 622.77 g/mol, XLogP of 5.72, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[4-(methoxymethoxy)phenyl]methyl]-1-[2-(dimethylamino)ethyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide is sourced from PubChem (CID 67595046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).