N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide

C25H26FN3O2 — CID 71511821

IUPACN-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide
SMILESCN(C[C@@H]1CCN(C(=O)C2CC2)C1)C(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1F
InChIInChI=1S/C25H26FN3O2/c1-28(14-16-9-11-29(15-16)24(30)17-2-3-17)25(31)21-6-4-19(13-22(21)26)18-5-7-23-20(12-18)8-10-27-23/h4-8,10,12-13,16-17,27H,2-3,9,11,14-15H2,1H3/t16-/m0/s1
InChIKeyZTMDMDGVVQQEBZ-INIZCTEOSA-N
MW419.50 g/mol
LogP4.30
Rot. Bonds5

About N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide

N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide (PubChem CID 71511821) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide
PubChem CID71511821
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC NameN-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide
SMILESCN(C[C@@H]1CCN(C(=O)C2CC2)C1)C(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1F
InChIInChI=1S/C25H26FN3O2/c1-28(14-16-9-11-29(15-16)24(30)17-2-3-17)25(31)21-6-4-19(13-22(21)26)18-5-7-23-20(12-18)8-10-27-23/h4-8,10,12-13,16-17,27H,2-3,9,11,14-15H2,1H3/t16-/m0/s1
InChIKeyZTMDMDGVVQQEBZ-INIZCTEOSA-N
XLogP4.30
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide?
The IUPAC name of N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide (CID 71511821) is N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide.
What is the SMILES notation for N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide?
The canonical SMILES for N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide is CN(C[C@@H]1CCN(C(=O)C2CC2)C1)C(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1F.
What is the InChIKey of N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide?
The InChIKey is ZTMDMDGVVQQEBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-28(14-16-9-11-29(15-16)24(30)17-2-3-17)25(31)21-6-4-19(13-22(21)26)18-5-7-23-20(12-18)8-10-27-23/h4-8,10,12-13,16-17,27H,2-3,9,11,14-15H2,1H3/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide?
N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide has a molecular weight of 419.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluoro-4-(1H-indol-5-yl)-N-methylbenzamide is sourced from PubChem (CID 71511821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).