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

C32H32N4O3 — CID 67595092

IUPAC3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide
SMILESCN(C)CCn1c(C(=O)NCc2cccnc2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C32H32N4O3/c1-35(2)18-19-36-28-8-4-3-7-27(28)30(31(36)32(39)34-21-22-6-5-17-33-20-22)29(23-9-13-25(37)14-10-23)24-11-15-26(38)16-12-24/h3-17,20,29,37-38H,18-19,21H2,1-2H3,(H,34,39)
InChIKeyPDHFXQPIEYDSPS-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.12
Rot. Bonds9

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

3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide (PubChem CID 67595092) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide
PubChem CID67595092
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide
SMILESCN(C)CCn1c(C(=O)NCc2cccnc2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C32H32N4O3/c1-35(2)18-19-36-28-8-4-3-7-27(28)30(31(36)32(39)34-21-22-6-5-17-33-20-22)29(23-9-13-25(37)14-10-23)24-11-15-26(38)16-12-24/h3-17,20,29,37-38H,18-19,21H2,1-2H3,(H,34,39)
InChIKeyPDHFXQPIEYDSPS-UHFFFAOYSA-N
XLogP5.12
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(3-morpholin-4-ylpropyl)indole-2-carboxamide
CID 67596232
3-benzhydryl-1-[4-(dimethylamino)butyl]-N-propylindole-2-carboxamide
CID 54210388
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 113160421
2-N-[2-(dimethylamino)ethyl]-6-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096293
2-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 71988848
4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
CID 67595617
2-[2-hydroxyethyl(methyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 111113305
(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52518088
1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)indole-2-carboxamide
CID 71700512
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
3-[2-(dimethylamino)ethyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 113138115
2-[2-(dimethylamino)ethylamino]-6-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109324862

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide?
The IUPAC name of 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide (CID 67595092) is 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide is CN(C)CCn1c(C(=O)NCc2cccnc2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide?
The InChIKey is PDHFXQPIEYDSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-35(2)18-19-36-28-8-4-3-7-27(28)30(31(36)32(39)34-21-22-6-5-17-33-20-22)29(23-9-13-25(37)14-10-23)24-11-15-26(38)16-12-24/h3-17,20,29,37-38H,18-19,21H2,1-2H3,(H,34,39).
What are the key properties of 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide?
3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 67595092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).