2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol

C32H29F3N2O5 — CID 158907277

IUPAC2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol
SMILESCOc1ccc(C#Cc2ccc(OC(F)(F)F)c(C(O)NC(CO)(Cc3c[nH]c4ccccc34)C3=CC3)c2)c(CO)c1
InChIInChI=1S/C32H29F3N2O5/c1-41-25-12-9-21(22(15-25)18-38)8-6-20-7-13-29(42-32(33,34)35)27(14-20)30(40)37-31(19-39,24-10-11-24)16-23-17-36-28-5-3-2-4-26(23)28/h2-5,7,9-10,12-15,17,30,36-40H,11,16,18-19H2,1H3
InChIKeyJGEWXCYZPGVNLE-UHFFFAOYSA-N
MW578.59 g/mol
LogP4.85
Rot. Bonds10

About 2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol

2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol (PubChem CID 158907277) has the molecular formula C32H29F3N2O5 and a molecular weight of 578.59 g/mol. Its IUPAC name is 2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol
PubChem CID158907277
Molecular FormulaC32H29F3N2O5
Molecular Weight578.59 g/mol
Exact Mass578.20
IUPAC Name2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol
SMILESCOc1ccc(C#Cc2ccc(OC(F)(F)F)c(C(O)NC(CO)(Cc3c[nH]c4ccccc34)C3=CC3)c2)c(CO)c1
InChIInChI=1S/C32H29F3N2O5/c1-41-25-12-9-21(22(15-25)18-38)8-6-20-7-13-29(42-32(33,34)35)27(14-20)30(40)37-31(19-39,24-10-11-24)16-23-17-36-28-5-3-2-4-26(23)28/h2-5,7,9-10,12-15,17,30,36-40H,11,16,18-19H2,1H3
InChIKeyJGEWXCYZPGVNLE-UHFFFAOYSA-N
XLogP4.85
TPSA106.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.59
LogP ≤ 54.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
CID 25185917
2-[[[5-[2-(2,5-dimethylphenyl)ethynyl]-2-(trifluoromethoxy)phenyl]-hydroxymethyl]amino]-3-(1H-indol-3-yl)propan-1-ol
CID 143762034
N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
CID 25185638
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-2-(trifluoromethoxy)benzamide
CID 71030921
N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-[4-(1H-pyrazol-5-yl)phenyl]ethynyl]-2-(trifluoromethoxy)benzamide
CID 25185347
methyl 4-[5-[2-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]ethynyl]thiophen-2-yl]-4-oxobutanoate
CID 25185634
3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid
CID 87626871
(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid
CID 10506125
5-[2-(4-acetamido-3-fluorophenyl)ethynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 71030821
(2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid
CID 101052377
2-amino-2-[5-[2-(2,6-dimethylphenyl)ethynyl]-2-(fluoromethoxy)phenyl]-3-(1H-indol-3-yl)propan-1-ol
CID 143762032
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-phenoxypropan-2-ol
CID 12619618

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol?
The IUPAC name of 2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol (CID 158907277) is 2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol.
What is the SMILES notation for 2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol?
The canonical SMILES for 2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol is COc1ccc(C#Cc2ccc(OC(F)(F)F)c(C(O)NC(CO)(Cc3c[nH]c4ccccc34)C3=CC3)c2)c(CO)c1.
What is the InChIKey of 2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol?
The InChIKey is JGEWXCYZPGVNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O5/c1-41-25-12-9-21(22(15-25)18-38)8-6-20-7-13-29(42-32(33,34)35)27(14-20)30(40)37-31(19-39,24-10-11-24)16-23-17-36-28-5-3-2-4-26(23)28/h2-5,7,9-10,12-15,17,30,36-40H,11,16,18-19H2,1H3.
What are the key properties of 2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol?
2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol has a molecular weight of 578.59 g/mol, XLogP of 4.85, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropen-1-yl)-2-[[hydroxy-[5-[2-[2-(hydroxymethyl)-4-methoxyphenyl]ethynyl]-2-(trifluoromethoxy)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 158907277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).