3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide

C31H28F2N4O3 — CID 135215754

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCc1cc2[nH]cc(CC(O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1O
InChIInChI=1S/C31H28F2N4O3/c1-17-8-26-25(15-28(17)38)21(16-36-26)13-29(39)37-27(11-18-9-22(32)14-23(33)10-18)30-24(6-3-7-35-30)19-4-2-5-20(12-19)31(34)40/h2-10,12,14-16,27,29,36-39H,11,13H2,1H3,(H2,34,40)/t27-,29?/m0/s1
InChIKeyPILLWWRBMSZXND-BVOOQYFDSA-N
MW542.59 g/mol
LogP5.06
Rot. Bonds9

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 135215754) 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-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID135215754
Molecular FormulaC31H28F2N4O3
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCc1cc2[nH]cc(CC(O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1O
InChIInChI=1S/C31H28F2N4O3/c1-17-8-26-25(15-28(17)38)21(16-36-26)13-29(39)37-27(11-18-9-22(32)14-23(33)10-18)30-24(6-3-7-35-30)19-4-2-5-20(12-19)31(34)40/h2-10,12,14-16,27,29,36-39H,11,13H2,1H3,(H2,34,40)/t27-,29?/m0/s1
InChIKeyPILLWWRBMSZXND-BVOOQYFDSA-N
XLogP5.06
TPSA124.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide (CID 135215754) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide is Cc1cc2[nH]cc(CC(O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(C(N)=O)c3)c2cc1O.
What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is PILLWWRBMSZXND-BVOOQYFDSA-N. The full InChI is InChI=1S/C31H28F2N4O3/c1-17-8-26-25(15-28(17)38)21(16-36-26)13-29(39)37-27(11-18-9-22(32)14-23(33)10-18)30-24(6-3-7-35-30)19-4-2-5-20(12-19)31(34)40/h2-10,12,14-16,27,29,36-39H,11,13H2,1H3,(H2,34,40)/t27-,29?/m0/s1.
What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide?
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 542.59 g/mol, XLogP of 5.06, 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-6-methyl-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 135215754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).