2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

C32H30FN5O2 — CID 145253890

IUPAC2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)ccc(C)c5[nH]4)c3c2)c1
InChIInChI=1S/C32H30FN5O2/c1-19-5-7-26(21-11-23(33)15-24(12-21)40-10-9-38(2)3)27-16-30(35-31(19)27)32-28-14-20(6-8-29(28)36-37-32)22-13-25(39-4)18-34-17-22/h5-8,11-18,35H,9-10H2,1-4H3,(H,36,37)
InChIKeyDLWODPVHIYIEKW-UHFFFAOYSA-N
MW535.62 g/mol
LogP6.84
Rot. Bonds8

About 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 145253890) has the molecular formula C32H30FN5O2 and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID145253890
Molecular FormulaC32H30FN5O2
Molecular Weight535.62 g/mol
Exact Mass535.24
IUPAC Name2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)ccc(C)c5[nH]4)c3c2)c1
InChIInChI=1S/C32H30FN5O2/c1-19-5-7-26(21-11-23(33)15-24(12-21)40-10-9-38(2)3)27-16-30(35-31(19)27)32-28-14-20(6-8-29(28)36-37-32)22-13-25(39-4)18-34-17-22/h5-8,11-18,35H,9-10H2,1-4H3,(H,36,37)
InChIKeyDLWODPVHIYIEKW-UHFFFAOYSA-N
XLogP6.84
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 145253890) is 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)ccc(C)c5[nH]4)c3c2)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is DLWODPVHIYIEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O2/c1-19-5-7-26(21-11-23(33)15-24(12-21)40-10-9-38(2)3)27-16-30(35-31(19)27)32-28-14-20(6-8-29(28)36-37-32)22-13-25(39-4)18-34-17-22/h5-8,11-18,35H,9-10H2,1-4H3,(H,36,37).
What are the key properties of 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 535.62 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-7-methyl-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 145253890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).