3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide

C29H29N3O6S — CID 18738878

IUPAC3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide
SMILESCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIInChI=1S/C29H29N3O6S/c1-4-32-15-23(22-11-7-20(28(30)33)13-24(22)32)27(19-8-12-25-26(14-19)38-16-37-25)29(34)31-39(35,36)21-9-5-18(6-10-21)17(2)3/h5-15,17,27H,4,16H2,1-3H3,(H2,30,33)(H,31,34)
InChIKeyPYSZMARKHQLZJY-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.25
Rot. Bonds8

About 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide

3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide (PubChem CID 18738878) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide
PubChem CID18738878
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide
SMILESCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIInChI=1S/C29H29N3O6S/c1-4-32-15-23(22-11-7-20(28(30)33)13-24(22)32)27(19-8-12-25-26(14-19)38-16-37-25)29(34)31-39(35,36)21-9-5-18(6-10-21)17(2)3/h5-15,17,27H,4,16H2,1-3H3,(H2,30,33)(H,31,34)
InChIKeyPYSZMARKHQLZJY-UHFFFAOYSA-N
XLogP4.25
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide (CID 18738878) is 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide is CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide?
The InChIKey is PYSZMARKHQLZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-4-32-15-23(22-11-7-20(28(30)33)13-24(22)32)27(19-8-12-25-26(14-19)38-16-37-25)29(34)31-39(35,36)21-9-5-18(6-10-21)17(2)3/h5-15,17,27H,4,16H2,1-3H3,(H2,30,33)(H,31,34).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide?
3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-1-ethylindole-6-carboxamide is sourced from PubChem (CID 18738878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).