(5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone

C22H19BrClN3O — CID 152540351

IUPAC(5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone
SMILESCn1c(C(=O)N2CCC3(C=Nc4ccc(Br)cc43)CC2)cc2cc(Cl)ccc21
InChIInChI=1S/C22H19BrClN3O/c1-26-19-5-3-16(24)10-14(19)11-20(26)21(28)27-8-6-22(7-9-27)13-25-18-4-2-15(23)12-17(18)22/h2-5,10-13H,6-9H2,1H3
InChIKeyYLKLBNGPXJDQLN-UHFFFAOYSA-N
MW456.77 g/mol
LogP5.48
Rot. Bonds1

About (5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone

(5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone (PubChem CID 152540351) has the molecular formula C22H19BrClN3O and a molecular weight of 456.77 g/mol. Its IUPAC name is (5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone.

Molecular Properties

Compound Name(5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone
PubChem CID152540351
Molecular FormulaC22H19BrClN3O
Molecular Weight456.77 g/mol
Exact Mass455.04
IUPAC Name(5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone
SMILESCn1c(C(=O)N2CCC3(C=Nc4ccc(Br)cc43)CC2)cc2cc(Cl)ccc21
InChIInChI=1S/C22H19BrClN3O/c1-26-19-5-3-16(24)10-14(19)11-20(26)21(28)27-8-6-22(7-9-27)13-25-18-4-2-15(23)12-17(18)22/h2-5,10-13H,6-9H2,1H3
InChIKeyYLKLBNGPXJDQLN-UHFFFAOYSA-N
XLogP5.48
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.77
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azetidin-1-yl-(5-chloro-1-methylindol-2-yl)methanone
CID 141372490
5'-bromospiro[cyclopropane-1,3'-indole]
CID 154287958
1-(5-chloro-1-methylindol-2-yl)ethanone;ethane
CID 145281717
(5-fluoro-1-methylindol-2-yl)-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110114269
(1,5-dimethylindol-2-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110853525
(1,5-dimethylindol-2-yl)-pyrrolidin-1-ylmethanone
CID 7329070
methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
[1-(5-chloro-1-methylindole-2-carbonyl)piperidin-4-yl]-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methanone
CID 172523879
(5-chloro-1-propan-2-ylindol-2-yl)-piperidin-1-ylmethanone
CID 146604568
(1,5-dimethylindol-2-yl)-piperazin-1-ylmethanone
CID 110833415
5-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
CID 15290298
(5-fluoro-1-methylindol-2-yl)-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 124961212

Frequently Asked Questions

What is the IUPAC name of (5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone?
The IUPAC name of (5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone (CID 152540351) is (5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone.
What is the SMILES notation for (5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone?
The canonical SMILES for (5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone is Cn1c(C(=O)N2CCC3(C=Nc4ccc(Br)cc43)CC2)cc2cc(Cl)ccc21.
What is the InChIKey of (5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone?
The InChIKey is YLKLBNGPXJDQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN3O/c1-26-19-5-3-16(24)10-14(19)11-20(26)21(28)27-8-6-22(7-9-27)13-25-18-4-2-15(23)12-17(18)22/h2-5,10-13H,6-9H2,1H3.
What are the key properties of (5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone?
(5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone has a molecular weight of 456.77 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromospiro[indole-3,4'-piperidine]-1'-yl)-(5-chloro-1-methylindol-2-yl)methanone is sourced from PubChem (CID 152540351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).