1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide

C22H35N3O — CID 110497326

IUPAC1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
SMILESCCCCn1c(C(=O)NCCCCN(CC)CC)c(C)c2ccccc21
InChIInChI=1S/C22H35N3O/c1-5-8-17-25-20-14-10-9-13-19(20)18(4)21(25)22(26)23-15-11-12-16-24(6-2)7-3/h9-10,13-14H,5-8,11-12,15-17H2,1-4H3,(H,23,26)
InChIKeySNYWPQBDNXYUBZ-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.60
Rot. Bonds11

About 1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide

1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide (PubChem CID 110497326) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
PubChem CID110497326
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
SMILESCCCCn1c(C(=O)NCCCCN(CC)CC)c(C)c2ccccc21
InChIInChI=1S/C22H35N3O/c1-5-8-17-25-20-14-10-9-13-19(20)18(4)21(25)22(26)23-15-11-12-16-24(6-2)7-3/h9-10,13-14H,5-8,11-12,15-17H2,1-4H3,(H,23,26)
InChIKeySNYWPQBDNXYUBZ-UHFFFAOYSA-N
XLogP4.60
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497307
1-butyl-3-methyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
CID 110497283
5-chloro-N-[4-(diethylamino)butyl]-1-ethyl-3-methylindole-2-carboxamide
CID 110497733
1-butyl-N-[2-(4-methoxyphenyl)ethyl]-3-methylindole-2-carboxamide
CID 110497281
2-(diethylamino)ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501276
1-butyl-N,N-bis(2-methoxyethyl)-3-methylindole-2-carboxamide
CID 110498665
2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid
CID 110498687
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
CID 54702818
1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283
N-benzyl-1-butyl-N-(2-hydroxyethyl)-3-methylindole-2-carboxamide
CID 110498707

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide?
The IUPAC name of 1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide (CID 110497326) is 1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide.
What is the SMILES notation for 1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide?
The canonical SMILES for 1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide is CCCCn1c(C(=O)NCCCCN(CC)CC)c(C)c2ccccc21.
What is the InChIKey of 1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide?
The InChIKey is SNYWPQBDNXYUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-5-8-17-25-20-14-10-9-13-19(20)18(4)21(25)22(26)23-15-11-12-16-24(6-2)7-3/h9-10,13-14H,5-8,11-12,15-17H2,1-4H3,(H,23,26).
What are the key properties of 1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide?
1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide has a molecular weight of 357.54 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide is sourced from PubChem (CID 110497326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).