2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide

C28H27F2N3O6S — CID 126556081

IUPAC2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccc3c(c2)OC(F)(F)O3)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C28H27F2N3O6S/c1-3-33-20(11-17-5-10-25-26(12-17)39-28(29,30)38-25)14-19-13-18(6-9-24(19)33)27(35)32-23(16-34)22-8-7-21(15-31-22)40(36,37)4-2/h5-10,12-15,23,34H,3-4,11,16H2,1-2H3,(H,32,35)/t23-/m0/s1
InChIKeyPQCLNDQHALTDBL-QHCPKHFHSA-N
MW571.60 g/mol
LogP4.23
Rot. Bonds9

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide (PubChem CID 126556081) has the molecular formula C28H27F2N3O6S and a molecular weight of 571.60 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
PubChem CID126556081
Molecular FormulaC28H27F2N3O6S
Molecular Weight571.60 g/mol
Exact Mass571.16
IUPAC Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccc3c(c2)OC(F)(F)O3)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C28H27F2N3O6S/c1-3-33-20(11-17-5-10-25-26(12-17)39-28(29,30)38-25)14-19-13-18(6-9-24(19)33)27(35)32-23(16-34)22-8-7-21(15-31-22)40(36,37)4-2/h5-10,12-15,23,34H,3-4,11,16H2,1-2H3,(H,32,35)/t23-/m0/s1
InChIKeyPQCLNDQHALTDBL-QHCPKHFHSA-N
XLogP4.23
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide (CID 126556081) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide.
What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide is CCn1c(Cc2ccc3c(c2)OC(F)(F)O3)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.
What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
The InChIKey is PQCLNDQHALTDBL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27F2N3O6S/c1-3-33-20(11-17-5-10-25-26(12-17)39-28(29,30)38-25)14-19-13-18(6-9-24(19)33)27(35)32-23(16-34)22-8-7-21(15-31-22)40(36,37)4-2/h5-10,12-15,23,34H,3-4,11,16H2,1-2H3,(H,32,35)/t23-/m0/s1.
What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide?
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide has a molecular weight of 571.60 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide is sourced from PubChem (CID 126556081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).