2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide

C83H85ClF5N9O13S3 — CID 161078514

IUPAC2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccc(C(F)(F)F)cn2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(Cc2ccc(Cl)cc2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.CCn1c(Cc2cccc(OC(F)F)c2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C28H28F3N3O4S.C28H29F2N3O5S.C27H28ClN3O4S/c1-3-34-23(15-22-9-8-21(16-32-22)28(29,30)31)14-20-13-19(7-12-26(20)34)27(36)33-25(17-35)18-5-10-24(11-6-18)39(37,38)4-2;1-3-33-21(12-18-6-5-7-22(13-18)38-28(29)30)15-20-14-19(8-11-26(20)33)27(35)32-25(17-34)24-10-9-23(16-31-24)39(36,37)4-2;1-3-31-22(13-18-5-8-21(28)9-6-18)15-20-14-19(7-12-26(20)31)27(33)30-25(17-32)24-11-10-23(16-29-24)36(34,35)4-2/h5-14,16,25,35H,3-4,15,17H2,1-2H3,(H,33,36);5-11,13-16,25,28,34H,3-4,12,17H2,1-2H3,(H,32,35);5-12,14-16,25,32H,3-4,13,17H2,1-2H3,(H,30,33)/t3*25-/m000/s1
InChIKeyUFPHBJBFTHJBOR-ZULYDQFCSA-N
MW1643.29 g/mol
LogP13.99
Rot. Bonds29

About 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide

2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide (PubChem CID 161078514) has the molecular formula C83H85ClF5N9O13S3 and a molecular weight of 1643.29 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide
PubChem CID161078514
Molecular FormulaC83H85ClF5N9O13S3
Molecular Weight1643.29 g/mol
Exact Mass1641.50
IUPAC Name2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide
SMILESCCn1c(Cc2ccc(C(F)(F)F)cn2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(Cc2ccc(Cl)cc2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.CCn1c(Cc2cccc(OC(F)F)c2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21
InChIInChI=1S/C28H28F3N3O4S.C28H29F2N3O5S.C27H28ClN3O4S/c1-3-34-23(15-22-9-8-21(16-32-22)28(29,30)31)14-20-13-19(7-12-26(20)34)27(36)33-25(17-35)18-5-10-24(11-6-18)39(37,38)4-2;1-3-33-21(12-18-6-5-7-22(13-18)38-28(29)30)15-20-14-19(8-11-26(20)33)27(35)32-25(17-34)24-10-9-23(16-31-24)39(36,37)4-2;1-3-31-22(13-18-5-8-21(28)9-6-18)15-20-14-19(7-12-26(20)31)27(33)30-25(17-32)24-11-10-23(16-29-24)36(34,35)4-2/h5-14,16,25,35H,3-4,15,17H2,1-2H3,(H,33,36);5-11,13-16,25,28,34H,3-4,12,17H2,1-2H3,(H,32,35);5-12,14-16,25,32H,3-4,13,17H2,1-2H3,(H,30,33)/t3*25-/m000/s1
InChIKeyUFPHBJBFTHJBOR-ZULYDQFCSA-N
XLogP13.99
TPSA313.10 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001643.29
LogP ≤ 513.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide (CID 161078514) is 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide is CCn1c(Cc2ccc(C(F)(F)F)cn2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.CCn1c(Cc2ccc(Cl)cc2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.CCn1c(Cc2cccc(OC(F)F)c2)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cn3)ccc21.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide?
The InChIKey is UFPHBJBFTHJBOR-ZULYDQFCSA-N. The full InChI is InChI=1S/C28H28F3N3O4S.C28H29F2N3O5S.C27H28ClN3O4S/c1-3-34-23(15-22-9-8-21(16-32-22)28(29,30)31)14-20-13-19(7-12-26(20)34)27(36)33-25(17-35)18-5-10-24(11-6-18)39(37,38)4-2;1-3-33-21(12-18-6-5-7-22(13-18)38-28(29)30)15-20-14-19(8-11-26(20)33)27(35)32-25(17-34)24-10-9-23(16-31-24)39(36,37)4-2;1-3-31-22(13-18-5-8-21(28)9-6-18)15-20-14-19(7-12-26(20)31)27(33)30-25(17-32)24-11-10-23(16-29-24)36(34,35)4-2/h5-14,16,25,35H,3-4,15,17H2,1-2H3,(H,33,36);5-11,13-16,25,28,34H,3-4,12,17H2,1-2H3,(H,32,35);5-12,14-16,25,32H,3-4,13,17H2,1-2H3,(H,30,33)/t3*25-/m000/s1.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide?
2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide has a molecular weight of 1643.29 g/mol, XLogP of 13.99, 29 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]indole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 161078514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).