4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

C21H30N4O2 — CID 110813872

IUPAC4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1c(CC(=O)N2CCCN(C(=O)NC(C)C)CC2)c2ccccc2n1C
InChIInChI=1S/C21H30N4O2/c1-15(2)22-21(27)25-11-7-10-24(12-13-25)20(26)14-18-16(3)23(4)19-9-6-5-8-17(18)19/h5-6,8-9,15H,7,10-14H2,1-4H3,(H,22,27)
InChIKeyDFRFMZQVENKGSG-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.68
Rot. Bonds3

About 4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 110813872) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID110813872
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1c(CC(=O)N2CCCN(C(=O)NC(C)C)CC2)c2ccccc2n1C
InChIInChI=1S/C21H30N4O2/c1-15(2)22-21(27)25-11-7-10-24(12-13-25)20(26)14-18-16(3)23(4)19-9-6-5-8-17(18)19/h5-6,8-9,15H,7,10-14H2,1-4H3,(H,22,27)
InChIKeyDFRFMZQVENKGSG-UHFFFAOYSA-N
XLogP2.68
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806360
2-(1,2-dimethylindol-3-yl)-1-piperidin-1-ylethanone
CID 110768819
N-tert-butyl-4-[2-(1,2-dimethylindol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813029
2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804596
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,2-dimethylindol-3-yl)ethanone
CID 110800544
2-(1,2-dimethylindol-3-yl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 113211418
4-[2-(2-chlorophenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 47079935
4-[2-(4-chlorophenyl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811573
2-(1,2-dimethylindol-3-yl)acetamide
CID 67627690
2-(1,2-dimethylindol-3-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113211474
N-propan-2-ylazetidine-1-carboxamide
CID 126972093
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 3238984

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 110813872) is 4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is Cc1c(CC(=O)N2CCCN(C(=O)NC(C)C)CC2)c2ccccc2n1C.
What is the InChIKey of 4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is DFRFMZQVENKGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15(2)22-21(27)25-11-7-10-24(12-13-25)20(26)14-18-16(3)23(4)19-9-6-5-8-17(18)19/h5-6,8-9,15H,7,10-14H2,1-4H3,(H,22,27).
What are the key properties of 4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2-dimethylindol-3-yl)acetyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).