2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate

C20H27N3O3 — CID 60619016

IUPAC2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)N1CCCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C20H27N3O3/c1-14(2)13-26-20(25)23-10-6-9-22(11-12-23)19(24)18-15(3)21-17-8-5-4-7-16(17)18/h4-5,7-8,14,21H,6,9-13H2,1-3H3
InChIKeyNSOHBRFHOQXZCA-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.42
Rot. Bonds3

About 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate

2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 60619016) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID60619016
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)N1CCCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C20H27N3O3/c1-14(2)13-26-20(25)23-10-6-9-22(11-12-23)19(24)18-15(3)21-17-8-5-4-7-16(17)18/h4-5,7-8,14,21H,6,9-13H2,1-3H3
InChIKeyNSOHBRFHOQXZCA-UHFFFAOYSA-N
XLogP3.42
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809009
1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805781
2-ethyl-1-[4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110807639
(2-methyl-1H-indol-3-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804851
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 95350137
ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 8931936
ethyl 1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylate
CID 51112478
2-methylpropyl 4-(2-bromobenzoyl)piperazine-1-carboxylate
CID 108567870
(2-methyl-1H-indol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26737234
2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate
CID 51130465
[1-(2-methyl-1H-indole-3-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 110246452
1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylic acid
CID 43355842

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate (CID 60619016) is 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate is Cc1[nH]c2ccccc2c1C(=O)N1CCCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is NSOHBRFHOQXZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(2)13-26-20(25)23-10-6-9-22(11-12-23)19(24)18-15(3)21-17-8-5-4-7-16(17)18/h4-5,7-8,14,21H,6,9-13H2,1-3H3.
What are the key properties of 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate?
2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 60619016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).