1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide

C30H30F2N2O2 — CID 58104119

IUPAC1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(C(=O)N(C)C)cc2n1Cc1ccccc1
InChIInChI=1S/C30H30F2N2O2/c1-19(2)29-28(27(35)15-11-20-10-14-24(31)25(32)16-20)23-13-12-22(30(36)33(3)4)17-26(23)34(29)18-21-8-6-5-7-9-21/h5-10,12-14,16-17,19H,11,15,18H2,1-4H3
InChIKeyPELAQKJAVLIMIK-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.61
Rot. Bonds8

About 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide

1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide (PubChem CID 58104119) has the molecular formula C30H30F2N2O2 and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide
PubChem CID58104119
Molecular FormulaC30H30F2N2O2
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(C(=O)N(C)C)cc2n1Cc1ccccc1
InChIInChI=1S/C30H30F2N2O2/c1-19(2)29-28(27(35)15-11-20-10-14-24(31)25(32)16-20)23-13-12-22(30(36)33(3)4)17-26(23)34(29)18-21-8-6-5-7-9-21/h5-10,12-14,16-17,19H,11,15,18H2,1-4H3
InChIKeyPELAQKJAVLIMIK-UHFFFAOYSA-N
XLogP6.61
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide?
The IUPAC name of 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide (CID 58104119) is 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide.
What is the SMILES notation for 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide?
The canonical SMILES for 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide is CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(C(=O)N(C)C)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide?
The InChIKey is PELAQKJAVLIMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O2/c1-19(2)29-28(27(35)15-11-20-10-14-24(31)25(32)16-20)23-13-12-22(30(36)33(3)4)17-26(23)34(29)18-21-8-6-5-7-9-21/h5-10,12-14,16-17,19H,11,15,18H2,1-4H3.
What are the key properties of 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide?
1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide has a molecular weight of 488.58 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(3,4-difluorophenyl)propanoyl]-N,N-dimethyl-2-propan-2-ylindole-6-carboxamide is sourced from PubChem (CID 58104119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).