(4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane

C43H46Cl2N4O2 — CID 159570082

IUPAC(4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane
SMILESC.O=C(c1cc2cc[nH]c2cc1Cl)N1CCC(Cc2ccccc2)CC1.O=C(c1ccc2[nH]ccc2c1Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/2C21H21ClN2O.CH4/c22-19-14-20-17(6-9-23-20)13-18(19)21(25)24-10-7-16(8-11-24)12-15-4-2-1-3-5-15;22-20-17-8-11-23-19(17)7-6-18(20)21(25)24-12-9-16(10-13-24)14-15-4-2-1-3-5-15;/h1-6,9,13-14,16,23H,7-8,10-12H2;1-8,11,16,23H,9-10,12-14H2;1H4
InChIKeyMHRWAXKTSAAJEW-UHFFFAOYSA-N
MW721.77 g/mol
LogP10.47
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane

(4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane (PubChem CID 159570082) has the molecular formula C43H46Cl2N4O2 and a molecular weight of 721.77 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane
PubChem CID159570082
Molecular FormulaC43H46Cl2N4O2
Molecular Weight721.77 g/mol
Exact Mass720.30
IUPAC Name(4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane
SMILESC.O=C(c1cc2cc[nH]c2cc1Cl)N1CCC(Cc2ccccc2)CC1.O=C(c1ccc2[nH]ccc2c1Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/2C21H21ClN2O.CH4/c22-19-14-20-17(6-9-23-20)13-18(19)21(25)24-10-7-16(8-11-24)12-15-4-2-1-3-5-15;22-20-17-8-11-23-19(17)7-6-18(20)21(25)24-12-9-16(10-13-24)14-15-4-2-1-3-5-15;/h1-6,9,13-14,16,23H,7-8,10-12H2;1-8,11,16,23H,9-10,12-14H2;1H4
InChIKeyMHRWAXKTSAAJEW-UHFFFAOYSA-N
XLogP10.47
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.77
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane with MolForge

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Related Compounds

6-chloro-1H-indole-5-carboxylic acid;(6-chloro-1H-indol-5-yl)-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;4-[(4-fluorophenyl)methyl]piperidine
CID 158886868
(4-benzylpiperidin-1-yl)-(1H-indol-4-yl)methanone
CID 112828614
(4-benzylpiperidin-1-yl)-[2-(3,4-dichlorophenyl)quinolin-4-yl]methanone
CID 4626628
1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
CID 138530082
N-[4-(4-benzylpiperidine-1-carbonyl)-3-chlorophenyl]benzenesulfonamide
CID 28632123
2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid
CID 20626155
(2-chlorophenyl)-[4-(1H-indol-3-ylmethyl)piperidin-1-yl]methanone
CID 113086545
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 1126109
(4-benzylpiperidin-1-yl)-(6-chloro-2-phenylquinolin-4-yl)methanone
CID 17250380
(4-benzylpiperidin-1-yl)-(2,5-dihydroxyphenyl)methanone
CID 166451739

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane?
The IUPAC name of (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane (CID 159570082) is (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane is C.O=C(c1cc2cc[nH]c2cc1Cl)N1CCC(Cc2ccccc2)CC1.O=C(c1ccc2[nH]ccc2c1Cl)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane?
The InChIKey is MHRWAXKTSAAJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21ClN2O.CH4/c22-19-14-20-17(6-9-23-20)13-18(19)21(25)24-10-7-16(8-11-24)12-15-4-2-1-3-5-15;22-20-17-8-11-23-19(17)7-6-18(20)21(25)24-12-9-16(10-13-24)14-15-4-2-1-3-5-15;/h1-6,9,13-14,16,23H,7-8,10-12H2;1-8,11,16,23H,9-10,12-14H2;1H4.
What are the key properties of (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane?
(4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane has a molecular weight of 721.77 g/mol, XLogP of 10.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(4-chloro-1H-indol-5-yl)methanone;(4-benzylpiperidin-1-yl)-(6-chloro-1H-indol-5-yl)methanone;methane is sourced from PubChem (CID 159570082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).