3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide

C37H40N4O4S — CID 123912820

IUPAC3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)N=O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIInChI=1S/C37H40N4O4S/c1-24-8-14-28(38-20-24)23-45-29-15-16-31-30(18-29)34(46-36(2,3)4)32(19-37(5,6)35(42)40-43)41(31)22-25-9-11-26(12-10-25)27-13-17-33(44-7)39-21-27/h8-18,20-21H,19,22-23H2,1-7H3
InChIKeyYZEPLXOKCHLZOR-UHFFFAOYSA-N
MW636.82 g/mol
LogP8.79
Rot. Bonds11

About 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide (PubChem CID 123912820) has the molecular formula C37H40N4O4S and a molecular weight of 636.82 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide
PubChem CID123912820
Molecular FormulaC37H40N4O4S
Molecular Weight636.82 g/mol
Exact Mass636.28
IUPAC Name3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)N=O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIInChI=1S/C37H40N4O4S/c1-24-8-14-28(38-20-24)23-45-29-15-16-31-30(18-29)34(46-36(2,3)4)32(19-37(5,6)35(42)40-43)41(31)22-25-9-11-26(12-10-25)27-13-17-33(44-7)39-21-27/h8-18,20-21H,19,22-23H2,1-7H3
InChIKeyYZEPLXOKCHLZOR-UHFFFAOYSA-N
XLogP8.79
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide (CID 123912820) is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide is COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)N=O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide?
The InChIKey is YZEPLXOKCHLZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4S/c1-24-8-14-28(38-20-24)23-45-29-15-16-31-30(18-29)34(46-36(2,3)4)32(19-37(5,6)35(42)40-43)41(31)22-25-9-11-26(12-10-25)27-13-17-33(44-7)39-21-27/h8-18,20-21H,19,22-23H2,1-7H3.
What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide?
3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide has a molecular weight of 636.82 g/mol, XLogP of 8.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide is sourced from PubChem (CID 123912820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).