[5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone

C29H30ClN3O3S — CID 92853787

IUPAC[5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)ccc21
InChIInChI=1S/C29H30ClN3O3S/c30-25-10-8-22(9-11-25)28(21-4-2-1-3-5-21)31-16-18-32(19-17-31)37(35,36)26-12-13-27-24(20-26)14-15-33(27)29(34)23-6-7-23/h1-5,8-13,20,23,28H,6-7,14-19H2/t28-/m0/s1
InChIKeyADQJLKAAVZBLID-NDEPHWFRSA-N
MW536.10 g/mol
LogP4.74
Rot. Bonds6

About [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone

[5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone (PubChem CID 92853787) has the molecular formula C29H30ClN3O3S and a molecular weight of 536.10 g/mol. Its IUPAC name is [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
PubChem CID92853787
Molecular FormulaC29H30ClN3O3S
Molecular Weight536.10 g/mol
Exact Mass535.17
IUPAC Name[5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)ccc21
InChIInChI=1S/C29H30ClN3O3S/c30-25-10-8-22(9-11-25)28(21-4-2-1-3-5-21)31-16-18-32(19-17-31)37(35,36)26-12-13-27-24(20-26)14-15-33(27)29(34)23-6-7-23/h1-5,8-13,20,23,28H,6-7,14-19H2/t28-/m0/s1
InChIKeyADQJLKAAVZBLID-NDEPHWFRSA-N
XLogP4.74
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.10
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

[5-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 92853788
[5-(4-aminopiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 71079564
1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 46504137
1-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 26769945
1-[4-[4-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 20853209
N-(3-chloro-4-fluorophenyl)-1-(cyclopropanecarbonyl)-2,3-dihydroindole-5-sulfonamide
CID 20853215
cyclopropyl-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydroindol-1-yl]methanone
CID 3244754
(4-chlorophenyl)-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 44624666
N-(4-chlorophenyl)-5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindole-1-carboxamide
CID 44624249
1-(cyclopropanecarbonyl)-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-2,3-dihydroindole-5-sulfonamide
CID 100756510
N-benzyl-1-(cyclopropanecarbonyl)-2,3-dihydroindole-5-sulfonamide
CID 6621773
1-(3-chlorophenyl)sulfonyl-4-[(S)-(4-methylphenyl)-phenylmethyl]piperazine
CID 92770848

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The IUPAC name of [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone (CID 92853787) is [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The canonical SMILES for [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)ccc21.
What is the InChIKey of [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The InChIKey is ADQJLKAAVZBLID-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30ClN3O3S/c30-25-10-8-22(9-11-25)28(21-4-2-1-3-5-21)31-16-18-32(19-17-31)37(35,36)26-12-13-27-24(20-26)14-15-33(27)29(34)23-6-7-23/h1-5,8-13,20,23,28H,6-7,14-19H2/t28-/m0/s1.
What are the key properties of [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
[5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone has a molecular weight of 536.10 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 92853787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).