4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide

C20H28N4O2 — CID 110813868

IUPAC4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)Cc2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C20H28N4O2/c1-3-9-21-20(26)24-11-6-10-23(12-13-24)19(25)14-17-15(2)22-18-8-5-4-7-16(17)18/h4-5,7-8,22H,3,6,9-14H2,1-2H3,(H,21,26)
InChIKeyOSXGMEDXSOAOEL-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.67
Rot. Bonds4

About 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide

4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110813868) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110813868
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)Cc2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C20H28N4O2/c1-3-9-21-20(26)24-11-6-10-23(12-13-24)19(25)14-17-15(2)22-18-8-5-4-7-16(17)18/h4-5,7-8,22H,3,6,9-14H2,1-2H3,(H,21,26)
InChIKeyOSXGMEDXSOAOEL-UHFFFAOYSA-N
XLogP2.67
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 78852452
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813853
4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 86882888
1-(3-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 115874683
2-(2-methyl-1H-indol-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31955040
4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110811568
methyl 2-[2-(2-methyl-1H-indol-3-yl)acetyl]pyrazolidine-1-carboxylate
CID 4996754

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide (CID 110813868) is 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)Cc2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is OSXGMEDXSOAOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-3-9-21-20(26)24-11-6-10-23(12-13-24)19(25)14-17-15(2)22-18-8-5-4-7-16(17)18/h4-5,7-8,22H,3,6,9-14H2,1-2H3,(H,21,26).
What are the key properties of 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).