4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide

C23H29N3O — CID 11772899

IUPAC4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide
SMILESCC(C)(C)CCNCc1ccc2c(ccn2Cc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C23H29N3O/c1-23(2,3)11-12-25-15-18-6-9-21-20(14-18)10-13-26(21)16-17-4-7-19(8-5-17)22(24)27/h4-10,13-14,25H,11-12,15-16H2,1-3H3,(H2,24,27)
InChIKeyNALWJKMHKJWEOH-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.31
Rot. Bonds7

About 4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide

4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide (PubChem CID 11772899) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide
PubChem CID11772899
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide
SMILESCC(C)(C)CCNCc1ccc2c(ccn2Cc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C23H29N3O/c1-23(2,3)11-12-25-15-18-6-9-21-20(14-18)10-13-26(21)16-17-4-7-19(8-5-17)22(24)27/h4-10,13-14,25H,11-12,15-16H2,1-3H3,(H2,24,27)
InChIKeyNALWJKMHKJWEOH-UHFFFAOYSA-N
XLogP4.31
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5-acetamidoindol-1-yl)methyl]benzamide
CID 71812129
4-[[5-[(3,3-dimethylbutylamino)methyl]-2,3-dihydroindol-1-yl]methyl]benzamide
CID 11199378
1-[[4-(aminomethyl)phenyl]methyl]indole-5-carboxamide
CID 171342626
4-[(5-nitroindol-1-yl)methyl]benzamide
CID 70316559
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
1-[[4-(phenylcarbamoyl)phenyl]methyl]indole-5-carboxamide
CID 90075227
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
N-ethyl-2-[5-(propylaminomethyl)indol-1-yl]acetamide
CID 102915996

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide?
The IUPAC name of 4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide (CID 11772899) is 4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide is CC(C)(C)CCNCc1ccc2c(ccn2Cc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide?
The InChIKey is NALWJKMHKJWEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-23(2,3)11-12-25-15-18-6-9-21-20(14-18)10-13-26(21)16-17-4-7-19(8-5-17)22(24)27/h4-10,13-14,25H,11-12,15-16H2,1-3H3,(H2,24,27).
What are the key properties of 4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide?
4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide has a molecular weight of 363.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide is sourced from PubChem (CID 11772899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).