1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid

C39H45F2N3O3 — CID 139489865

IUPAC1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCCC3C(=O)O)c3c2CCC3)cccc1-c1cccc2c1ccn2CCCN1CCC(F)(F)C1
InChIInChI=1S/C39H45F2N3O3/c1-27-29(25-47-37-16-15-28(31-10-5-12-34(31)37)24-44-20-3-2-13-36(44)38(45)46)8-4-9-30(27)32-11-6-14-35-33(32)17-22-43(35)21-7-19-42-23-18-39(40,41)26-42/h4,6,8-9,11,14-17,22,36H,2-3,5,7,10,12-13,18-21,23-26H2,1H3,(H,45,46)
InChIKeyYNNDQAFNQFEYPG-UHFFFAOYSA-N
MW641.80 g/mol
LogP7.85
Rot. Bonds11

About 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid

1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 139489865) has the molecular formula C39H45F2N3O3 and a molecular weight of 641.80 g/mol. Its IUPAC name is 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
PubChem CID139489865
Molecular FormulaC39H45F2N3O3
Molecular Weight641.80 g/mol
Exact Mass641.34
IUPAC Name1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(COc2ccc(CN3CCCCC3C(=O)O)c3c2CCC3)cccc1-c1cccc2c1ccn2CCCN1CCC(F)(F)C1
InChIInChI=1S/C39H45F2N3O3/c1-27-29(25-47-37-16-15-28(31-10-5-12-34(31)37)24-44-20-3-2-13-36(44)38(45)46)8-4-9-30(27)32-11-6-14-35-33(32)17-22-43(35)21-7-19-42-23-18-39(40,41)26-42/h4,6,8-9,11,14-17,22,36H,2-3,5,7,10,12-13,18-21,23-26H2,1H3,(H,45,46)
InChIKeyYNNDQAFNQFEYPG-UHFFFAOYSA-N
XLogP7.85
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid (CID 139489865) is 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2ccc(CN3CCCCC3C(=O)O)c3c2CCC3)cccc1-c1cccc2c1ccn2CCCN1CCC(F)(F)C1.
What is the InChIKey of 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is YNNDQAFNQFEYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N3O3/c1-27-29(25-47-37-16-15-28(31-10-5-12-34(31)37)24-44-20-3-2-13-36(44)38(45)46)8-4-9-30(27)32-11-6-14-35-33(32)17-22-43(35)21-7-19-42-23-18-39(40,41)26-42/h4,6,8-9,11,14-17,22,36H,2-3,5,7,10,12-13,18-21,23-26H2,1H3,(H,45,46).
What are the key properties of 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid?
1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 641.80 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139489865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).