acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane

C34H50ClN3OS — CID 145197119

IUPACacetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane
SMILESC#C.CC(C)(C)C.CCCNCCC(C)Cn1c(C)cc2c(-c3ccc(Cl)cc3)c(CC(C)=O)c(C)c(NS)c21
InChIInChI=1S/C27H36ClN3OS.C5H12.C2H2/c1-6-12-29-13-11-17(2)16-31-18(3)14-24-25(21-7-9-22(28)10-8-21)23(15-19(4)32)20(5)26(30-33)27(24)31;1-5(2,3)4;1-2/h7-10,14,17,29-30,33H,6,11-13,15-16H2,1-5H3;1-4H3;1-2H
InChIKeyLCPVBBYBTSSTOJ-UHFFFAOYSA-N
MW584.31 g/mol
LogP9.29
Rot. Bonds11

About acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane

acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane (PubChem CID 145197119) has the molecular formula C34H50ClN3OS and a molecular weight of 584.31 g/mol. Its IUPAC name is acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane.

Molecular Properties

Compound Nameacetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane
PubChem CID145197119
Molecular FormulaC34H50ClN3OS
Molecular Weight584.31 g/mol
Exact Mass583.34
IUPAC Nameacetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane
SMILESC#C.CC(C)(C)C.CCCNCCC(C)Cn1c(C)cc2c(-c3ccc(Cl)cc3)c(CC(C)=O)c(C)c(NS)c21
InChIInChI=1S/C27H36ClN3OS.C5H12.C2H2/c1-6-12-29-13-11-17(2)16-31-18(3)14-24-25(21-7-9-22(28)10-8-21)23(15-19(4)32)20(5)26(30-33)27(24)31;1-5(2,3)4;1-2/h7-10,14,17,29-30,33H,6,11-13,15-16H2,1-5H3;1-4H3;1-2H
InChIKeyLCPVBBYBTSSTOJ-UHFFFAOYSA-N
XLogP9.29
TPSA46.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.31
LogP ≤ 59.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane?
The IUPAC name of acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane (CID 145197119) is acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane.
What is the SMILES notation for acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane?
The canonical SMILES for acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane is C#C.CC(C)(C)C.CCCNCCC(C)Cn1c(C)cc2c(-c3ccc(Cl)cc3)c(CC(C)=O)c(C)c(NS)c21.
What is the InChIKey of acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane?
The InChIKey is LCPVBBYBTSSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3OS.C5H12.C2H2/c1-6-12-29-13-11-17(2)16-31-18(3)14-24-25(21-7-9-22(28)10-8-21)23(15-19(4)32)20(5)26(30-33)27(24)31;1-5(2,3)4;1-2/h7-10,14,17,29-30,33H,6,11-13,15-16H2,1-5H3;1-4H3;1-2H.
What are the key properties of acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane?
acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane has a molecular weight of 584.31 g/mol, XLogP of 9.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[4-(4-chlorophenyl)-2,6-dimethyl-1-[2-methyl-4-(propylamino)butyl]-7-(sulfanylamino)indol-5-yl]propan-2-one;2,2-dimethylpropane is sourced from PubChem (CID 145197119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).