tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate

C24H35N3O3 — CID 110498706

IUPACtert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCCCn1c(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c(C)c2ccccc21
InChIInChI=1S/C24H35N3O3/c1-6-7-15-27-20-12-9-8-11-19(20)18(2)21(27)22(28)25-13-10-14-26(17-16-25)23(29)30-24(3,4)5/h8-9,11-12H,6-7,10,13-17H2,1-5H3
InChIKeyQCCTZKUQASOUDC-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110498706) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110498706
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Nametert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCCCn1c(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c(C)c2ccccc21
InChIInChI=1S/C24H35N3O3/c1-6-7-15-27-20-12-9-8-11-19(20)18(2)21(27)22(28)25-13-10-14-26(17-16-25)23(29)30-24(3,4)5/h8-9,11-12H,6-7,10,13-17H2,1-5H3
InChIKeyQCCTZKUQASOUDC-UHFFFAOYSA-N
XLogP4.83
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N,N-bis(2-methoxyethyl)-3-methylindole-2-carboxamide
CID 110498665
1-butyl-3-methyl-N-(4-morpholin-4-ylphenyl)indole-2-carboxamide
CID 110501398
tert-butyl azetidine-1-carboxylate;tetrabutylazanium
CID 162104509
1-(1-butyl-3-methylindol-2-yl)ethenoxy-trimethylsilane
CID 171058482
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497307
1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
CID 110497326
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
tert-butyl azetidine-1-carboxylate iodide
CID 86693715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate (CID 110498706) is tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate is CCCCn1c(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c(C)c2ccccc21.
What is the InChIKey of tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is QCCTZKUQASOUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-6-7-15-27-20-12-9-8-11-19(20)18(2)21(27)22(28)25-13-10-14-26(17-16-25)23(29)30-24(3,4)5/h8-9,11-12H,6-7,10,13-17H2,1-5H3.
What are the key properties of tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-butyl-3-methylindole-2-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110498706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).