1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one

C29H27ClFN5O2 — CID 166165567

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESC[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3[nH]ccc23)CCN1
InChIInChI=1S/C29H27ClFN5O2/c1-17-16-35(8-7-32-17)27-13-19(12-25-21(27)5-6-33-25)23-15-20(31)14-22(28(23)37)18-3-4-26(24(30)11-18)36-10-9-34(2)29(36)38/h3-6,9-15,17,32-33,37H,7-8,16H2,1-2H3/t17-/m1/s1
InChIKeyRMTQWTITPRXQNX-QGZVFWFLSA-N
MW532.02 g/mol
LogP5.29
Rot. Bonds4

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165567) has the molecular formula C29H27ClFN5O2 and a molecular weight of 532.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165567
Molecular FormulaC29H27ClFN5O2
Molecular Weight532.02 g/mol
Exact Mass531.18
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESC[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3[nH]ccc23)CCN1
InChIInChI=1S/C29H27ClFN5O2/c1-17-16-35(8-7-32-17)27-13-19(12-25-21(27)5-6-33-25)23-15-20(31)14-22(28(23)37)18-3-4-26(24(30)11-18)36-10-9-34(2)29(36)38/h3-6,9-15,17,32-33,37H,7-8,16H2,1-2H3/t17-/m1/s1
InChIKeyRMTQWTITPRXQNX-QGZVFWFLSA-N
XLogP5.29
TPSA78.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166165567) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one is C[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3[nH]ccc23)CCN1.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is RMTQWTITPRXQNX-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27ClFN5O2/c1-17-16-35(8-7-32-17)27-13-19(12-25-21(27)5-6-33-25)23-15-20(31)14-22(28(23)37)18-3-4-26(24(30)11-18)36-10-9-34(2)29(36)38/h3-6,9-15,17,32-33,37H,7-8,16H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 532.02 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-[(3R)-3-methylpiperazin-1-yl]-1H-indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).