[2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate

C45H46F2N2O7S2 — CID 90830730

IUPAC[2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCC(CC)S(=O)(=O)c1ccc(Cc2c(C)n(CC(=O)OC(=O)Cn3c(C)c(Cc4ccc(S(=O)(=O)CC5CC5)cc4)c4cc(F)ccc43)c3ccc(F)cc23)cc1
InChIInChI=1S/C45H46F2N2O7S2/c1-5-35(6-2)58(54,55)37-17-11-31(12-18-37)22-39-29(4)49(43-20-14-34(47)24-41(39)43)26-45(51)56-44(50)25-48-28(3)38(40-23-33(46)13-19-42(40)48)21-30-9-15-36(16-10-30)57(52,53)27-32-7-8-32/h9-20,23-24,32,35H,5-8,21-22,25-27H2,1-4H3
InChIKeyYLPNFZQKVOGWFH-UHFFFAOYSA-N
MW829.00 g/mol
LogP8.59
Rot. Bonds15

About [2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate

[2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 90830730) has the molecular formula C45H46F2N2O7S2 and a molecular weight of 829.00 g/mol. Its IUPAC name is [2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Name[2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID90830730
Molecular FormulaC45H46F2N2O7S2
Molecular Weight829.00 g/mol
Exact Mass828.27
IUPAC Name[2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCC(CC)S(=O)(=O)c1ccc(Cc2c(C)n(CC(=O)OC(=O)Cn3c(C)c(Cc4ccc(S(=O)(=O)CC5CC5)cc4)c4cc(F)ccc43)c3ccc(F)cc23)cc1
InChIInChI=1S/C45H46F2N2O7S2/c1-5-35(6-2)58(54,55)37-17-11-31(12-18-37)22-39-29(4)49(43-20-14-34(47)24-41(39)43)26-45(51)56-44(50)25-48-28(3)38(40-23-33(46)13-19-42(40)48)21-30-9-15-36(16-10-30)57(52,53)27-32-7-8-32/h9-20,23-24,32,35H,5-8,21-22,25-27H2,1-4H3
InChIKeyYLPNFZQKVOGWFH-UHFFFAOYSA-N
XLogP8.59
TPSA121.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.00
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of [2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 90830730) is [2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for [2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for [2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate is CCC(CC)S(=O)(=O)c1ccc(Cc2c(C)n(CC(=O)OC(=O)Cn3c(C)c(Cc4ccc(S(=O)(=O)CC5CC5)cc4)c4cc(F)ccc43)c3ccc(F)cc23)cc1.
What is the InChIKey of [2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is YLPNFZQKVOGWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F2N2O7S2/c1-5-35(6-2)58(54,55)37-17-11-31(12-18-37)22-39-29(4)49(43-20-14-34(47)24-41(39)43)26-45(51)56-44(50)25-48-28(3)38(40-23-33(46)13-19-42(40)48)21-30-9-15-36(16-10-30)57(52,53)27-32-7-8-32/h9-20,23-24,32,35H,5-8,21-22,25-27H2,1-4H3.
What are the key properties of [2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
[2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 829.00 g/mol, XLogP of 8.59, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-fluoro-2-methyl-3-[(4-pentan-3-ylsulfonylphenyl)methyl]indol-1-yl]acetyl] 2-[3-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 90830730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).