4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide

C25H21Cl2N3O3 — CID 155556782

IUPAC4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc([C@H](O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C25H21Cl2N3O3/c1-30-20-9-8-19(26)22(27)18(20)11-21(30)24(32)29-25(13-33-14-25)17-6-4-15(5-7-17)23(31)16-3-2-10-28-12-16/h2-12,23,31H,13-14H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyYBVGWRRPMBSVHG-QHCPKHFHSA-N
MW482.37 g/mol
LogP4.62
Rot. Bonds5

About 4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide (PubChem CID 155556782) has the molecular formula C25H21Cl2N3O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
PubChem CID155556782
Molecular FormulaC25H21Cl2N3O3
Molecular Weight482.37 g/mol
Exact Mass481.10
IUPAC Name4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC2(c3ccc([C@H](O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C25H21Cl2N3O3/c1-30-20-9-8-19(26)22(27)18(20)11-21(30)24(32)29-25(13-33-14-25)17-6-4-15(5-7-17)23(31)16-3-2-10-28-12-16/h2-12,23,31H,13-14H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyYBVGWRRPMBSVHG-QHCPKHFHSA-N
XLogP4.62
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide (CID 155556782) is 4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NC2(c3ccc([C@H](O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
The InChIKey is YBVGWRRPMBSVHG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3/c1-30-20-9-8-19(26)22(27)18(20)11-21(30)24(32)29-25(13-33-14-25)17-6-4-15(5-7-17)23(31)16-3-2-10-28-12-16/h2-12,23,31H,13-14H2,1H3,(H,29,32)/t23-/m0/s1.
What are the key properties of 4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?
4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide has a molecular weight of 482.37 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[3-[4-[(S)-hydroxy(pyridin-3-yl)methyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 155556782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).