(1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C31H35N3O3 — CID 42666992

IUPAC(1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCC(C)Oc1cccc2c1cc(C(=O)N1CCN(c3ccccc3OC)CC1)n2Cc1ccccc1
InChIInChI=1S/C31H35N3O3/c1-4-23(2)37-29-16-10-14-26-25(29)21-28(34(26)22-24-11-6-5-7-12-24)31(35)33-19-17-32(18-20-33)27-13-8-9-15-30(27)36-3/h5-16,21,23H,4,17-20,22H2,1-3H3
InChIKeyJPDQTBLZPKVTJV-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.84
Rot. Bonds8

About (1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

(1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 42666992) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID42666992
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name(1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCC(C)Oc1cccc2c1cc(C(=O)N1CCN(c3ccccc3OC)CC1)n2Cc1ccccc1
InChIInChI=1S/C31H35N3O3/c1-4-23(2)37-29-16-10-14-26-25(29)21-28(34(26)22-24-11-6-5-7-12-24)31(35)33-19-17-32(18-20-33)27-13-8-9-15-30(27)36-3/h5-16,21,23H,4,17-20,22H2,1-3H3
InChIKeyJPDQTBLZPKVTJV-UHFFFAOYSA-N
XLogP5.84
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzyl-4-butan-2-yloxyindol-2-yl)-pyrrolidin-1-ylmethanone
CID 42666991
[1-benzyl-4-[(2R)-butan-2-yl]oxyindol-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 93123879
[4-[(4-tert-butylphenyl)methyl]-2-methylfuro[3,2-b]pyrrol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42791427
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 42774873
6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-dimethyl-7-propylpyrrolo[2,3-d]pyrimidine-2,4-dione
CID 42175983
2-(butan-2-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 108993359
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenoxy)butan-1-one
CID 28633499
methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
CID 18522132
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 9034036
2-(3,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132657409

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 42666992) is (1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is CCC(C)Oc1cccc2c1cc(C(=O)N1CCN(c3ccccc3OC)CC1)n2Cc1ccccc1.
What is the InChIKey of (1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is JPDQTBLZPKVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-4-23(2)37-29-16-10-14-26-25(29)21-28(34(26)22-24-11-6-5-7-12-24)31(35)33-19-17-32(18-20-33)27-13-8-9-15-30(27)36-3/h5-16,21,23H,4,17-20,22H2,1-3H3.
What are the key properties of (1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
(1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 497.64 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-butan-2-yloxyindol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42666992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).