1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one

C28H33NO4S — CID 164971054

IUPAC1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one
SMILESCC1(CCC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cccc(C3CC3)c2)CCS(=O)(=O)CC1
InChIInChI=1S/C28H33NO4S/c1-27(2)23-18-21(25(30)11-12-28(3)13-15-34(32,33)16-14-28)9-10-24(23)29(26(27)31)22-6-4-5-20(17-22)19-7-8-19/h4-6,9-10,17-19H,7-8,11-16H2,1-3H3
InChIKeyFMLZKPNYFAPAMH-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.70
Rot. Bonds6

About 1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one

1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one (PubChem CID 164971054) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is 1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one.

Molecular Properties

Compound Name1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one
PubChem CID164971054
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Name1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one
SMILESCC1(CCC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cccc(C3CC3)c2)CCS(=O)(=O)CC1
InChIInChI=1S/C28H33NO4S/c1-27(2)23-18-21(25(30)11-12-28(3)13-15-34(32,33)16-14-28)9-10-24(23)29(26(27)31)22-6-4-5-20(17-22)19-7-8-19/h4-6,9-10,17-19H,7-8,11-16H2,1-3H3
InChIKeyFMLZKPNYFAPAMH-UHFFFAOYSA-N
XLogP5.70
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one?
The IUPAC name of 1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one (CID 164971054) is 1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one.
What is the SMILES notation for 1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one?
The canonical SMILES for 1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one is CC1(CCC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cccc(C3CC3)c2)CCS(=O)(=O)CC1.
What is the InChIKey of 1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one?
The InChIKey is FMLZKPNYFAPAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-27(2)23-18-21(25(30)11-12-28(3)13-15-34(32,33)16-14-28)9-10-24(23)29(26(27)31)22-6-4-5-20(17-22)19-7-8-19/h4-6,9-10,17-19H,7-8,11-16H2,1-3H3.
What are the key properties of 1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one?
1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one has a molecular weight of 479.64 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one is sourced from PubChem (CID 164971054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).