N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide

C26H26F3N3O2 — CID 44533115

IUPACN-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccc(CN(C)C)cc3)c1)CC2
InChIInChI=1S/C26H26F3N3O2/c1-31(2)16-17-7-9-18(10-8-17)19-5-4-6-21(13-19)30-25(33)32-12-11-20-14-24(34-3)22(15-23(20)32)26(27,28)29/h4-10,13-15H,11-12,16H2,1-3H3,(H,30,33)
InChIKeyBLKJBGRVNMCIDA-UHFFFAOYSA-N
MW469.51 g/mol
LogP6.04
Rot. Bonds5

About N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide

N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide (PubChem CID 44533115) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
PubChem CID44533115
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC NameN-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccc(CN(C)C)cc3)c1)CC2
InChIInChI=1S/C26H26F3N3O2/c1-31(2)16-17-7-9-18(10-8-17)19-5-4-6-21(13-19)30-25(33)32-12-11-20-14-24(34-3)22(15-23(20)32)26(27,28)29/h4-10,13-15H,11-12,16H2,1-3H3,(H,30,33)
InChIKeyBLKJBGRVNMCIDA-UHFFFAOYSA-N
XLogP6.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide (CID 44533115) is N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide is COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccc(CN(C)C)cc3)c1)CC2.
What is the InChIKey of N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The InChIKey is BLKJBGRVNMCIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-31(2)16-17-7-9-18(10-8-17)19-5-4-6-21(13-19)30-25(33)32-12-11-20-14-24(34-3)22(15-23(20)32)26(27,28)29/h4-10,13-15H,11-12,16H2,1-3H3,(H,30,33).
What are the key properties of N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 44533115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).