tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate

C18H28N2O2 — CID 107242303

IUPACtert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate
SMILESCCCCCNc1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-5-6-7-11-19-15-8-9-16-14(13-15)10-12-20(16)17(21)22-18(2,3)4/h8-9,13,19H,5-7,10-12H2,1-4H3
InChIKeyUWYXLWAUNAQHHI-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate

tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate (PubChem CID 107242303) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate
PubChem CID107242303
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate
SMILESCCCCCNc1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-5-6-7-11-19-15-8-9-16-14(13-15)10-12-20(16)17(21)22-18(2,3)4/h8-9,13,19H,5-7,10-12H2,1-4H3
InChIKeyUWYXLWAUNAQHHI-UHFFFAOYSA-N
XLogP4.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate
CID 113354040
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2,3-dihydroindole-1-carboxylate
CID 113354038
tert-butyl 5-[(3-methylcyclopentyl)amino]-2,3-dihydroindole-1-carboxylate
CID 107242335
tert-butyl 5-(3-methoxybutan-2-ylamino)-2,3-dihydroindole-1-carboxylate
CID 103932189
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 5-(aminomethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 178200769
tert-butyl 5-(hex-5-en-2-ylamino)-2,3-dihydroindole-1-carboxylate
CID 104583957
tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 142313343
tert-butyl 6-acetamido-5-fluoro-2,3-dihydroindole-1-carboxylate
CID 59468798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate (CID 107242303) is tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate is CCCCCNc1ccc2c(c1)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate?
The InChIKey is UWYXLWAUNAQHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-6-7-11-19-15-8-9-16-14(13-15)10-12-20(16)17(21)22-18(2,3)4/h8-9,13,19H,5-7,10-12H2,1-4H3.
What are the key properties of tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 107242303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).