N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide

C46H46F6N4O9 — CID 87893493

IUPACN-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide
SMILESCCC(C)NC(=O)Cc1c(C)n(C(=O)c2ccc(OC(F)F)cc2)c2cc(F)c(OC)cc12.COc1cc2c(CC(=O)NCCO)c(C)n(C(=O)c3ccc(OC(F)F)cc3)c2cc1F
InChIInChI=1S/C24H25F3N2O4.C22H21F3N2O5/c1-5-13(2)28-22(30)11-17-14(3)29(20-12-19(25)21(32-4)10-18(17)20)23(31)15-6-8-16(9-7-15)33-24(26)27;1-12-15(10-20(29)26-7-8-28)16-9-19(31-2)17(23)11-18(16)27(12)21(30)13-3-5-14(6-4-13)32-22(24)25/h6-10,12-13,24H,5,11H2,1-4H3,(H,28,30);3-6,9,11,22,28H,7-8,10H2,1-2H3,(H,26,29)
InChIKeyCJMRZGHAIUIBNQ-UHFFFAOYSA-N
MW912.88 g/mol
LogP7.88
Rot. Bonds16

About N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide

N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 87893493) has the molecular formula C46H46F6N4O9 and a molecular weight of 912.88 g/mol. Its IUPAC name is N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID87893493
Molecular FormulaC46H46F6N4O9
Molecular Weight912.88 g/mol
Exact Mass912.32
IUPAC NameN-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide
SMILESCCC(C)NC(=O)Cc1c(C)n(C(=O)c2ccc(OC(F)F)cc2)c2cc(F)c(OC)cc12.COc1cc2c(CC(=O)NCCO)c(C)n(C(=O)c3ccc(OC(F)F)cc3)c2cc1F
InChIInChI=1S/C24H25F3N2O4.C22H21F3N2O5/c1-5-13(2)28-22(30)11-17-14(3)29(20-12-19(25)21(32-4)10-18(17)20)23(31)15-6-8-16(9-7-15)33-24(26)27;1-12-15(10-20(29)26-7-8-28)16-9-19(31-2)17(23)11-18(16)27(12)21(30)13-3-5-14(6-4-13)32-22(24)25/h6-10,12-13,24H,5,11H2,1-4H3,(H,28,30);3-6,9,11,22,28H,7-8,10H2,1-2H3,(H,26,29)
InChIKeyCJMRZGHAIUIBNQ-UHFFFAOYSA-N
XLogP7.88
TPSA159.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.88
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69487943
N-butyl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485095
N-butan-2-yl-2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 69486050
2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69487790
2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69488461
N-butyl-2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetamide
CID 69487191
2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(2-hydroxyethyl)acetamide
CID 69488642
N-butan-2-yl-2-[5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide
CID 69487707
2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453578
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]indol-3-yl]acetic acid
CID 18453950
propan-2-yl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 90827726
2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485542

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide (CID 87893493) is N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide is CCC(C)NC(=O)Cc1c(C)n(C(=O)c2ccc(OC(F)F)cc2)c2cc(F)c(OC)cc12.COc1cc2c(CC(=O)NCCO)c(C)n(C(=O)c3ccc(OC(F)F)cc3)c2cc1F.
What is the InChIKey of N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is CJMRZGHAIUIBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4.C22H21F3N2O5/c1-5-13(2)28-22(30)11-17-14(3)29(20-12-19(25)21(32-4)10-18(17)20)23(31)15-6-8-16(9-7-15)33-24(26)27;1-12-15(10-20(29)26-7-8-28)16-9-19(31-2)17(23)11-18(16)27(12)21(30)13-3-5-14(6-4-13)32-22(24)25/h6-10,12-13,24H,5,11H2,1-4H3,(H,28,30);3-6,9,11,22,28H,7-8,10H2,1-2H3,(H,26,29).
What are the key properties of N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide?
N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 912.88 g/mol, XLogP of 7.88, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]acetamide;2-[1-[4-(difluoromethoxy)benzoyl]-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 87893493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).