2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide

C35H35F3N4O2S — CID 42600559

IUPAC2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(C(Cc2cccc(-c4ccc(C(F)(F)F)cn4)c2)C(N)=O)n3C)nc1
InChIInChI=1S/C35H35F3N4O2S/c1-21-9-11-25(40-18-21)20-44-26-12-14-30-27(17-26)32(45-34(2,3)4)31(42(30)5)28(33(39)43)16-22-7-6-8-23(15-22)29-13-10-24(19-41-29)35(36,37)38/h6-15,17-19,28H,16,20H2,1-5H3,(H2,39,43)
InChIKeyCSCXQRNZEKFDDZ-UHFFFAOYSA-N
MW632.75 g/mol
LogP8.24
Rot. Bonds9

About 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide

2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide (PubChem CID 42600559) has the molecular formula C35H35F3N4O2S and a molecular weight of 632.75 g/mol. Its IUPAC name is 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide.

Molecular Properties

Compound Name2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide
PubChem CID42600559
Molecular FormulaC35H35F3N4O2S
Molecular Weight632.75 g/mol
Exact Mass632.24
IUPAC Name2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(C(Cc2cccc(-c4ccc(C(F)(F)F)cn4)c2)C(N)=O)n3C)nc1
InChIInChI=1S/C35H35F3N4O2S/c1-21-9-11-25(40-18-21)20-44-26-12-14-30-27(17-26)32(45-34(2,3)4)31(42(30)5)28(33(39)43)16-22-7-6-8-23(15-22)29-13-10-24(19-41-29)35(36,37)38/h6-15,17-19,28H,16,20H2,1-5H3,(H2,39,43)
InChIKeyCSCXQRNZEKFDDZ-UHFFFAOYSA-N
XLogP8.24
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide?
The IUPAC name of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide (CID 42600559) is 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide.
What is the SMILES notation for 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide?
The canonical SMILES for 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide is Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(C(Cc2cccc(-c4ccc(C(F)(F)F)cn4)c2)C(N)=O)n3C)nc1.
What is the InChIKey of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide?
The InChIKey is CSCXQRNZEKFDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O2S/c1-21-9-11-25(40-18-21)20-44-26-12-14-30-27(17-26)32(45-34(2,3)4)31(42(30)5)28(33(39)43)16-22-7-6-8-23(15-22)29-13-10-24(19-41-29)35(36,37)38/h6-15,17-19,28H,16,20H2,1-5H3,(H2,39,43).
What are the key properties of 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide?
2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide has a molecular weight of 632.75 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butylsulfanyl-1-methyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 42600559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).