2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride

C27H26ClF3N4O3 — CID 135514495

IUPAC2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1
InChIInChI=1S/C27H25F3N4O3.ClH/c28-27(29,30)20-5-1-17(2-6-20)14-32-25(35)19-4-8-22-21(13-19)24(26(36)33-22)23-7-3-18(15-31-23)16-34-9-11-37-12-10-34;/h1-8,13,15,33,36H,9-12,14,16H2,(H,32,35);1H
InChIKeyPWNSZEXZEWNQJA-UHFFFAOYSA-N
MW546.98 g/mol
LogP5.14
Rot. Bonds6

About 2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride

2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride (PubChem CID 135514495) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is 2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride
PubChem CID135514495
Molecular FormulaC27H26ClF3N4O3
Molecular Weight546.98 g/mol
Exact Mass546.16
IUPAC Name2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1
InChIInChI=1S/C27H25F3N4O3.ClH/c28-27(29,30)20-5-1-17(2-6-20)14-32-25(35)19-4-8-22-21(13-19)24(26(36)33-22)23-7-3-18(15-31-23)16-34-9-11-37-12-10-34;/h1-8,13,15,33,36H,9-12,14,16H2,(H,32,35);1H
InChIKeyPWNSZEXZEWNQJA-UHFFFAOYSA-N
XLogP5.14
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride?
The IUPAC name of 2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride (CID 135514495) is 2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride is Cl.O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1.
What is the InChIKey of 2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride?
The InChIKey is PWNSZEXZEWNQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3.ClH/c28-27(29,30)20-5-1-17(2-6-20)14-32-25(35)19-4-8-22-21(13-19)24(26(36)33-22)23-7-3-18(15-31-23)16-34-9-11-37-12-10-34;/h1-8,13,15,33,36H,9-12,14,16H2,(H,32,35);1H.
What are the key properties of 2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride?
2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride has a molecular weight of 546.98 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride is sourced from PubChem (CID 135514495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).