acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone

C56H71ClN6O8S2 — CID 158989222

IUPACacetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)Cl.CC(=O)N1CCN(C(=O)c2ccc3c(ccn3-c3ccc([C@@H](C)CCS(=O)(=O)C(C)C)cc3)c2)CC1.CC(C)S(=O)(=O)CC[C@H](C)c1ccc(-n2ccc3cc(C(=O)N4CCNCC4)ccc32)cc1
InChIInChI=1S/C28H35N3O4S.C26H33N3O3S.C2H3ClO/c1-20(2)36(34,35)18-12-21(3)23-5-8-26(9-6-23)31-13-11-24-19-25(7-10-27(24)31)28(33)30-16-14-29(15-17-30)22(4)32;1-19(2)33(31,32)17-11-20(3)21-4-7-24(8-5-21)29-14-10-22-18-23(6-9-25(22)29)26(30)28-15-12-27-13-16-28;1-2(3)4/h5-11,13,19-21H,12,14-18H2,1-4H3;4-10,14,18-20,27H,11-13,15-17H2,1-3H3;1H3/t21-;20-;/m00./s1
InChIKeyJPYMZIMHJPHMRB-GMGSLMFDSA-N
MW1055.80 g/mol
LogP9.02
Rot. Bonds14

About acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone

acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 158989222) has the molecular formula C56H71ClN6O8S2 and a molecular weight of 1055.80 g/mol. Its IUPAC name is acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Nameacetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID158989222
Molecular FormulaC56H71ClN6O8S2
Molecular Weight1055.80 g/mol
Exact Mass1054.45
IUPAC Nameacetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)Cl.CC(=O)N1CCN(C(=O)c2ccc3c(ccn3-c3ccc([C@@H](C)CCS(=O)(=O)C(C)C)cc3)c2)CC1.CC(C)S(=O)(=O)CC[C@H](C)c1ccc(-n2ccc3cc(C(=O)N4CCNCC4)ccc32)cc1
InChIInChI=1S/C28H35N3O4S.C26H33N3O3S.C2H3ClO/c1-20(2)36(34,35)18-12-21(3)23-5-8-26(9-6-23)31-13-11-24-19-25(7-10-27(24)31)28(33)30-16-14-29(15-17-30)22(4)32;1-19(2)33(31,32)17-11-20(3)21-4-7-24(8-5-21)29-14-10-22-18-23(6-9-25(22)29)26(30)28-15-12-27-13-16-28;1-2(3)4/h5-11,13,19-21H,12,14-18H2,1-4H3;4-10,14,18-20,27H,11-13,15-17H2,1-3H3;1H3/t21-;20-;/m00./s1
InChIKeyJPYMZIMHJPHMRB-GMGSLMFDSA-N
XLogP9.02
TPSA168.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.80
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone (CID 158989222) is acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone is CC(=O)Cl.CC(=O)N1CCN(C(=O)c2ccc3c(ccn3-c3ccc([C@@H](C)CCS(=O)(=O)C(C)C)cc3)c2)CC1.CC(C)S(=O)(=O)CC[C@H](C)c1ccc(-n2ccc3cc(C(=O)N4CCNCC4)ccc32)cc1.
What is the InChIKey of acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is JPYMZIMHJPHMRB-GMGSLMFDSA-N. The full InChI is InChI=1S/C28H35N3O4S.C26H33N3O3S.C2H3ClO/c1-20(2)36(34,35)18-12-21(3)23-5-8-26(9-6-23)31-13-11-24-19-25(7-10-27(24)31)28(33)30-16-14-29(15-17-30)22(4)32;1-19(2)33(31,32)17-11-20(3)21-4-7-24(8-5-21)29-14-10-22-18-23(6-9-25(22)29)26(30)28-15-12-27-13-16-28;1-2(3)4/h5-11,13,19-21H,12,14-18H2,1-4H3;4-10,14,18-20,27H,11-13,15-17H2,1-3H3;1H3/t21-;20-;/m00./s1.
What are the key properties of acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone?
acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 1055.80 g/mol, XLogP of 9.02, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;piperazin-1-yl-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]methanone;1-[4-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indole-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158989222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).