[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C30H28ClF2NO6S — CID 163297757

IUPAC[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCCCCC(F)(F)S(=O)(=O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H28ClF2NO6S/c1-20-25(19-28(35)40-17-7-6-16-30(32,33)41(37,38)24-8-4-3-5-9-24)26-18-23(39-2)14-15-27(26)34(20)29(36)21-10-12-22(31)13-11-21/h3-5,8-15,18H,6-7,16-17,19H2,1-2H3
InChIKeyAPKASPWNOCNMRX-UHFFFAOYSA-N
MW604.07 g/mol
LogP6.62
Rot. Bonds11

About [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 163297757) has the molecular formula C30H28ClF2NO6S and a molecular weight of 604.07 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID163297757
Molecular FormulaC30H28ClF2NO6S
Molecular Weight604.07 g/mol
Exact Mass603.13
IUPAC Name[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCCCCC(F)(F)S(=O)(=O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H28ClF2NO6S/c1-20-25(19-28(35)40-17-7-6-16-30(32,33)41(37,38)24-8-4-3-5-9-24)26-18-23(39-2)14-15-27(26)34(20)29(36)21-10-12-22(31)13-11-21/h3-5,8-15,18H,6-7,16-17,19H2,1-2H3
InChIKeyAPKASPWNOCNMRX-UHFFFAOYSA-N
XLogP6.62
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.07
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 163297757) is [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCCCCC(F)(F)S(=O)(=O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is APKASPWNOCNMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2NO6S/c1-20-25(19-28(35)40-17-7-6-16-30(32,33)41(37,38)24-8-4-3-5-9-24)26-18-23(39-2)14-15-27(26)34(20)29(36)21-10-12-22(31)13-11-21/h3-5,8-15,18H,6-7,16-17,19H2,1-2H3.
What are the key properties of [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
[5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 604.07 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-5,5-difluoropentyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 163297757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).