2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone

C30H39N3O3S — CID 46256673

IUPAC2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1c(C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c2ccccc2n1CC(=O)N1CCCC1
InChIInChI=1S/C30H39N3O3S/c1-22-29(26-9-5-6-10-27(26)33(22)21-28(34)31-17-7-8-18-31)23-15-19-32(20-16-23)37(35,36)25-13-11-24(12-14-25)30(2,3)4/h5-6,9-14,23H,7-8,15-21H2,1-4H3
InChIKeyHMHDQPWQHMEGKI-UHFFFAOYSA-N
MW521.73 g/mol
LogP5.44
Rot. Bonds5

About 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone

2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 46256673) has the molecular formula C30H39N3O3S and a molecular weight of 521.73 g/mol. Its IUPAC name is 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID46256673
Molecular FormulaC30H39N3O3S
Molecular Weight521.73 g/mol
Exact Mass521.27
IUPAC Name2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1c(C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c2ccccc2n1CC(=O)N1CCCC1
InChIInChI=1S/C30H39N3O3S/c1-22-29(26-9-5-6-10-27(26)33(22)21-28(34)31-17-7-8-18-31)23-15-19-32(20-16-23)37(35,36)25-13-11-24(12-14-25)30(2,3)4/h5-6,9-14,23H,7-8,15-21H2,1-4H3
InChIKeyHMHDQPWQHMEGKI-UHFFFAOYSA-N
XLogP5.44
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 46256676
10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
CID 16609883
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932639
1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol
CID 46256658
3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole
CID 20932744
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935
2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole
CID 20932684
2-(3-acetyl-2-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 3159855
3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
CID 20932696
2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 20867236
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357144
1-(4-tert-butylphenyl)sulfonyl-N-(2-methylphenyl)piperidine-4-carboxamide
CID 27167039

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone (CID 46256673) is 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone is Cc1c(C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c2ccccc2n1CC(=O)N1CCCC1.
What is the InChIKey of 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HMHDQPWQHMEGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3S/c1-22-29(26-9-5-6-10-27(26)33(22)21-28(34)31-17-7-8-18-31)23-15-19-32(20-16-23)37(35,36)25-13-11-24(12-14-25)30(2,3)4/h5-6,9-14,23H,7-8,15-21H2,1-4H3.
What are the key properties of 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 521.73 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46256673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).