3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C31H28F2N4O3 — CID 135215667

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cc2c[nH]c3ccc(O)cc23)c1
InChIInChI=1S/C31H28F2N4O3/c1-34-31(40)20-5-2-4-19(13-20)25-6-3-9-35-30(25)28(12-18-10-22(32)15-23(33)11-18)37-29(39)14-21-17-36-27-8-7-24(38)16-26(21)27/h2-11,13,15-17,28-29,36-39H,12,14H2,1H3,(H,34,40)/t28-,29?/m0/s1
InChIKeyORIZITMPMVNCTM-XLTVJXRZSA-N
MW542.59 g/mol
LogP5.01
Rot. Bonds9

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 135215667) has the molecular formula C31H28F2N4O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
PubChem CID135215667
Molecular FormulaC31H28F2N4O3
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cc2c[nH]c3ccc(O)cc23)c1
InChIInChI=1S/C31H28F2N4O3/c1-34-31(40)20-5-2-4-19(13-20)25-6-3-9-35-30(25)28(12-18-10-22(32)15-23(33)11-18)37-29(39)14-21-17-36-27-8-7-24(38)16-26(21)27/h2-11,13,15-17,28-29,36-39H,12,14H2,1H3,(H,34,40)/t28-,29?/m0/s1
InChIKeyORIZITMPMVNCTM-XLTVJXRZSA-N
XLogP5.01
TPSA110.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 135215667) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cc2c[nH]c3ccc(O)cc23)c1.
What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is ORIZITMPMVNCTM-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H28F2N4O3/c1-34-31(40)20-5-2-4-19(13-20)25-6-3-9-35-30(25)28(12-18-10-22(32)15-23(33)11-18)37-29(39)14-21-17-36-27-8-7-24(38)16-26(21)27/h2-11,13,15-17,28-29,36-39H,12,14H2,1H3,(H,34,40)/t28-,29?/m0/s1.
What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 542.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 135215667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).