(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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Related Compounds

(1-butylpiperidin-4-yl)methyl 2-(4-chlorobutoxy)-1H-indole-3-carboxylate
CID 10835943
(1-butylpiperidin-4-yl)methyl 6-amino-5-chloro-2-propoxypyridine-3-carboxylate
CID 21467241
[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate
CID 71698459
(1-butylpiperidin-4-yl)methyl 5-amino-6-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate;chloromethane;ethane
CID 142114051
3-(1-hexylpiperidin-4-yl)indol-1-amine
CID 23215958
2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]-2-methylpropanoic acid
CID 46935743
4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one
CID 57005847
N-[(1-butylpiperidin-4-yl)methyl]-2-methoxy-1H-indole-3-carboxamide;hydrochloride
CID 67829601
2-butyl-1-methylindole-3-carboxylic acid
CID 18505279
3-chloro-N-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylindole-2-carboxamide
CID 111429528
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584

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).