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

C42H42Cl2F2N4O3 — CID 158886868

IUPAC6-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
SMILESFc1ccc(CC2CCNCC2)cc1.O=C(O)c1cc2cc[nH]c2cc1Cl.O=C(c1cc2cc[nH]c2cc1Cl)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H20ClFN2O.C12H16FN.C9H6ClNO2/c22-19-13-20-16(5-8-24-20)12-18(19)21(26)25-9-6-15(7-10-25)11-14-1-3-17(23)4-2-14;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;10-7-4-8-5(1-2-11-8)3-6(7)9(12)13/h1-5,8,12-13,15,24H,6-7,9-11H2;1-4,11,14H,5-9H2;1-4,11H,(H,12,13)
InChIKeyJDSVKBFGVQLAFJ-UHFFFAOYSA-N
MW759.73 g/mol
LogP9.94
Rot. Bonds6

About 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

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 (PubChem CID 158886868) has the molecular formula C42H42Cl2F2N4O3 and a molecular weight of 759.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID158886868
Molecular FormulaC42H42Cl2F2N4O3
Molecular Weight759.73 g/mol
Exact Mass758.26
IUPAC Name6-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
SMILESFc1ccc(CC2CCNCC2)cc1.O=C(O)c1cc2cc[nH]c2cc1Cl.O=C(c1cc2cc[nH]c2cc1Cl)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H20ClFN2O.C12H16FN.C9H6ClNO2/c22-19-13-20-16(5-8-24-20)12-18(19)21(26)25-9-6-15(7-10-25)11-14-1-3-17(23)4-2-14;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;10-7-4-8-5(1-2-11-8)3-6(7)9(12)13/h1-5,8,12-13,15,24H,6-7,9-11H2;1-4,11,14H,5-9H2;1-4,11H,(H,12,13)
InChIKeyJDSVKBFGVQLAFJ-UHFFFAOYSA-N
XLogP9.94
TPSA101.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.73
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(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
[6-chloro-1-(ethoxymethyl)indol-5-yl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 141125366
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 71179713
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-N'-methyl-2-oxoacetohydrazide
CID 138530050
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 10239303
(E)-3-[4-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methylidenepent-3-enamide;ethane
CID 142871656
(4-benzylpiperidin-1-yl)-(1H-indol-4-yl)methanone
CID 112828614
2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-N-ethyl-N-methyl-2-oxoacetamide
CID 20763791
4-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121337689
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid
CID 10309796
methyl 2-[6-chloro-3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]indol-1-yl]acetate
CID 20763812
N-[4-chloro-3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]phenyl]pyrazine-2-carboxamide
CID 24995162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc(CC2CCNCC2)cc1.O=C(O)c1cc2cc[nH]c2cc1Cl.O=C(c1cc2cc[nH]c2cc1Cl)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is JDSVKBFGVQLAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O.C12H16FN.C9H6ClNO2/c22-19-13-20-16(5-8-24-20)12-18(19)21(26)25-9-6-15(7-10-25)11-14-1-3-17(23)4-2-14;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;10-7-4-8-5(1-2-11-8)3-6(7)9(12)13/h1-5,8,12-13,15,24H,6-7,9-11H2;1-4,11,14H,5-9H2;1-4,11H,(H,12,13).
What are the key properties of 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?
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 has a molecular weight of 759.73 g/mol, XLogP of 9.94, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158886868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).