(1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate

C20H27ClN2O2 — CID 54331187

IUPAC(1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate
SMILESCCCCN1CCC(COC(=O)c2c(Cl)n(C)c3ccccc23)CC1
InChIInChI=1S/C20H27ClN2O2/c1-3-4-11-23-12-9-15(10-13-23)14-25-20(24)18-16-7-5-6-8-17(16)22(2)19(18)21/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeySYLUCTZJYJQINQ-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.50
Rot. Bonds6

About (1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate

(1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate (PubChem CID 54331187) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate
PubChem CID54331187
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name(1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate
SMILESCCCCN1CCC(COC(=O)c2c(Cl)n(C)c3ccccc23)CC1
InChIInChI=1S/C20H27ClN2O2/c1-3-4-11-23-12-9-15(10-13-23)14-25-20(24)18-16-7-5-6-8-17(16)22(2)19(18)21/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeySYLUCTZJYJQINQ-UHFFFAOYSA-N
XLogP4.50
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate?
The IUPAC name of (1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate (CID 54331187) is (1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate.
What is the SMILES notation for (1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate?
The canonical SMILES for (1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate is CCCCN1CCC(COC(=O)c2c(Cl)n(C)c3ccccc23)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate?
The InChIKey is SYLUCTZJYJQINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-3-4-11-23-12-9-15(10-13-23)14-25-20(24)18-16-7-5-6-8-17(16)22(2)19(18)21/h5-8,15H,3-4,9-14H2,1-2H3.
What are the key properties of (1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate?
(1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate has a molecular weight of 362.90 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl)methyl 2-chloro-1-methylindole-3-carboxylate is sourced from PubChem (CID 54331187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).