tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H23ClN2O2 — CID 12072037

IUPACtert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1[nH]c2ccc(Cl)cc2c1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H23ClN2O2/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/h5-7,11,21H,8-10H2,1-4H3
InChIKeyRUHYSLLEKZDCJO-UHFFFAOYSA-N
MW346.86 g/mol
LogP5.15
Rot. Bonds1

About tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 12072037) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID12072037
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Nametert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1[nH]c2ccc(Cl)cc2c1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H23ClN2O2/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/h5-7,11,21H,8-10H2,1-4H3
InChIKeyRUHYSLLEKZDCJO-UHFFFAOYSA-N
XLogP5.15
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 12072037) is tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RUHYSLLEKZDCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2/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/h5-7,11,21H,8-10H2,1-4H3.
What are the key properties of tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(5-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 346.86 g/mol, XLogP of 5.15, 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)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 12072037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).