tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate

C19H25ClN2O2 — CID 12072038

IUPACtert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate
SMILESCc1[nH]c2ccc(Cl)cc2c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25ClN2O2/c1-12-17(15-11-14(20)5-6-16(15)21-12)13-7-9-22(10-8-13)18(23)24-19(2,3)4/h5-6,11,13,21H,7-10H2,1-4H3
InChIKeyIXJZPOONECFDQZ-UHFFFAOYSA-N
MW348.87 g/mol
LogP5.24
Rot. Bonds1

About tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate

tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate (PubChem CID 12072038) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate
PubChem CID12072038
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Nametert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate
SMILESCc1[nH]c2ccc(Cl)cc2c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25ClN2O2/c1-12-17(15-11-14(20)5-6-16(15)21-12)13-7-9-22(10-8-13)18(23)24-19(2,3)4/h5-6,11,13,21H,7-10H2,1-4H3
InChIKeyIXJZPOONECFDQZ-UHFFFAOYSA-N
XLogP5.24
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.87
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ST-1936
CID 9921064
5-chloro-2-methyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole
CID 10131112
ethyl 8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 2937007
Tepirindole
CID 68915
6-Chloro-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride
CID 19807233
8-Chloro-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 904970
8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido(4,3-b)indole
CID 19615
4-chloro-1-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)butan-1-one
CID 3678812
5-Chloro-2-methyl-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15619875
N-[2-(5-chloro-1H-indol-3-yl)ethyl]acetamide
CID 384240
6-chloro-N,N-diethyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 2859649
(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)urea
CID 2883009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate (CID 12072038) is tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate is Cc1[nH]c2ccc(Cl)cc2c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate?
The InChIKey is IXJZPOONECFDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-12-17(15-11-14(20)5-6-16(15)21-12)13-7-9-22(10-8-13)18(23)24-19(2,3)4/h5-6,11,13,21H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate has a molecular weight of 348.87 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 12072038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).