2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one

C25H30N2O4S — CID 147008003

IUPAC2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)=C(NCC(=O)c2cc(S(=O)(=O)C3CC3)cc3c2c(C)cn3C(C)C)C(=O)C1
InChIInChI=1S/C25H30N2O4S/c1-14(2)27-13-17(5)24-20(10-19(11-21(24)27)32(30,31)18-6-7-18)23(29)12-26-25-16(4)8-15(3)9-22(25)28/h8,10-11,13-14,18,26H,6-7,9,12H2,1-5H3
InChIKeyATIIKFZXSPDDIP-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.43
Rot. Bonds7

About 2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 147008003) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID147008003
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)=C(NCC(=O)c2cc(S(=O)(=O)C3CC3)cc3c2c(C)cn3C(C)C)C(=O)C1
InChIInChI=1S/C25H30N2O4S/c1-14(2)27-13-17(5)24-20(10-19(11-21(24)27)32(30,31)18-6-7-18)23(29)12-26-25-16(4)8-15(3)9-22(25)28/h8,10-11,13-14,18,26H,6-7,9,12H2,1-5H3
InChIKeyATIIKFZXSPDDIP-UHFFFAOYSA-N
XLogP4.43
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 147008003) is 2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one is CC1=CC(C)=C(NCC(=O)c2cc(S(=O)(=O)C3CC3)cc3c2c(C)cn3C(C)C)C(=O)C1.
What is the InChIKey of 2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is ATIIKFZXSPDDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-14(2)27-13-17(5)24-20(10-19(11-21(24)27)32(30,31)18-6-7-18)23(29)12-26-25-16(4)8-15(3)9-22(25)28/h8,10-11,13-14,18,26H,6-7,9,12H2,1-5H3.
What are the key properties of 2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 454.59 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 147008003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).