3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide

C37H46N4O2 — CID 67594337

IUPAC3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide
SMILESCc1ccc(C(c2ccc(C)cc2)c2c(C(=O)NCCCN3CCOCC3)n(C(C)C3CCCN3)c3ccccc23)cc1
InChIInChI=1S/C37H46N4O2/c1-26-11-15-29(16-12-26)34(30-17-13-27(2)14-18-30)35-31-8-4-5-10-33(31)41(28(3)32-9-6-19-38-32)36(35)37(42)39-20-7-21-40-22-24-43-25-23-40/h4-5,8,10-18,28,32,34,38H,6-7,9,19-25H2,1-3H3,(H,39,42)
InChIKeyZRQREXBWJHMKIH-UHFFFAOYSA-N
MW578.80 g/mol
LogP6.20
Rot. Bonds10

About 3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide

3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide (PubChem CID 67594337) has the molecular formula C37H46N4O2 and a molecular weight of 578.80 g/mol. Its IUPAC name is 3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide
PubChem CID67594337
Molecular FormulaC37H46N4O2
Molecular Weight578.80 g/mol
Exact Mass578.36
IUPAC Name3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide
SMILESCc1ccc(C(c2ccc(C)cc2)c2c(C(=O)NCCCN3CCOCC3)n(C(C)C3CCCN3)c3ccccc23)cc1
InChIInChI=1S/C37H46N4O2/c1-26-11-15-29(16-12-26)34(30-17-13-27(2)14-18-30)35-31-8-4-5-10-33(31)41(28(3)32-9-6-19-38-32)36(35)37(42)39-20-7-21-40-22-24-43-25-23-40/h4-5,8,10-18,28,32,34,38H,6-7,9,19-25H2,1-3H3,(H,39,42)
InChIKeyZRQREXBWJHMKIH-UHFFFAOYSA-N
XLogP6.20
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 67595705
N-(3-morpholin-4-ylpropyl)-1-propan-2-ylindole-3-carboxamide
CID 71701659
2-amino-2-(4-methylphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;dihydrochloride
CID 120669272
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
2-[(4-methylbenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 8781780
6-methyl-N-(3-morpholin-4-ylpropyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3500045
3-benzhydryl-5-chloro-1-(2-morpholin-4-ylethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]indole-2-carboxamide
CID 25073570
3-methyl-2-(4-methylphenyl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 5008423
N-(3-morpholin-4-ylpropyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-3-carboxamide
CID 43819250
1-butyl-3-methyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
CID 110497283
4-methyl-N-(3-morpholin-4-ylpropyl)-1-propan-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833248

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide?
The IUPAC name of 3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide (CID 67594337) is 3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide.
What is the SMILES notation for 3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide?
The canonical SMILES for 3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide is Cc1ccc(C(c2ccc(C)cc2)c2c(C(=O)NCCCN3CCOCC3)n(C(C)C3CCCN3)c3ccccc23)cc1.
What is the InChIKey of 3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide?
The InChIKey is ZRQREXBWJHMKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O2/c1-26-11-15-29(16-12-26)34(30-17-13-27(2)14-18-30)35-31-8-4-5-10-33(31)41(28(3)32-9-6-19-38-32)36(35)37(42)39-20-7-21-40-22-24-43-25-23-40/h4-5,8,10-18,28,32,34,38H,6-7,9,19-25H2,1-3H3,(H,39,42).
What are the key properties of 3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide?
3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide has a molecular weight of 578.80 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1-(1-pyrrolidin-2-ylethyl)indole-2-carboxamide is sourced from PubChem (CID 67594337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).