N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone

C54H53F2N3O4 — CID 123564633

IUPACN-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone
SMILESCC(C)(C)OCc1ccccc1-c1cn(C(=O)Nc2ccc(OC(C)(F)F)cc2)c2ccccc12.Cc1ccc(CC(=O)n2cc(-c3ccccc3C(C)C)c3ccccc32)cc1
InChIInChI=1S/C28H28F2N2O3.C26H25NO/c1-27(2,3)34-18-19-9-5-6-10-22(19)24-17-32(25-12-8-7-11-23(24)25)26(33)31-20-13-15-21(16-14-20)35-28(4,29)30;1-18(2)21-8-4-5-9-22(21)24-17-27(25-11-7-6-10-23(24)25)26(28)16-20-14-12-19(3)13-15-20/h5-17H,18H2,1-4H3,(H,31,33);4-15,17-18H,16H2,1-3H3
InChIKeyPATBWSCMHSFFBA-UHFFFAOYSA-N
MW846.03 g/mol
LogP14.32
Rot. Bonds10

About N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone

N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone (PubChem CID 123564633) has the molecular formula C54H53F2N3O4 and a molecular weight of 846.03 g/mol. Its IUPAC name is N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone.

Molecular Properties

Compound NameN-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone
PubChem CID123564633
Molecular FormulaC54H53F2N3O4
Molecular Weight846.03 g/mol
Exact Mass845.40
IUPAC NameN-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone
SMILESCC(C)(C)OCc1ccccc1-c1cn(C(=O)Nc2ccc(OC(C)(F)F)cc2)c2ccccc12.Cc1ccc(CC(=O)n2cc(-c3ccccc3C(C)C)c3ccccc32)cc1
InChIInChI=1S/C28H28F2N2O3.C26H25NO/c1-27(2,3)34-18-19-9-5-6-10-22(19)24-17-32(25-12-8-7-11-23(24)25)26(33)31-20-13-15-21(16-14-20)35-28(4,29)30;1-18(2)21-8-4-5-9-22(21)24-17-27(25-11-7-6-10-23(24)25)26(28)16-20-14-12-19(3)13-15-20/h5-17H,18H2,1-4H3,(H,31,33);4-15,17-18H,16H2,1-3H3
InChIKeyPATBWSCMHSFFBA-UHFFFAOYSA-N
XLogP14.32
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.03
LogP ≤ 514.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
The IUPAC name of N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone (CID 123564633) is N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone.
What is the SMILES notation for N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
The canonical SMILES for N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone is CC(C)(C)OCc1ccccc1-c1cn(C(=O)Nc2ccc(OC(C)(F)F)cc2)c2ccccc12.Cc1ccc(CC(=O)n2cc(-c3ccccc3C(C)C)c3ccccc32)cc1.
What is the InChIKey of N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
The InChIKey is PATBWSCMHSFFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O3.C26H25NO/c1-27(2,3)34-18-19-9-5-6-10-22(19)24-17-32(25-12-8-7-11-23(24)25)26(33)31-20-13-15-21(16-14-20)35-28(4,29)30;1-18(2)21-8-4-5-9-22(21)24-17-27(25-11-7-6-10-23(24)25)26(28)16-20-14-12-19(3)13-15-20/h5-17H,18H2,1-4H3,(H,31,33);4-15,17-18H,16H2,1-3H3.
What are the key properties of N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone has a molecular weight of 846.03 g/mol, XLogP of 14.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]indole-1-carboxamide;2-(4-methylphenyl)-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone is sourced from PubChem (CID 123564633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).