(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone

C23H23F2N5O3S — CID 162665336

IUPAC(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone
SMILESCn1c(C(=O)c2cn(S(=O)(=O)CCN3CCNCC3)c3c(F)cccc23)nc2ccc(F)cc21
InChIInChI=1S/C23H23F2N5O3S/c1-28-20-13-15(24)5-6-19(20)27-23(28)22(31)17-14-30(21-16(17)3-2-4-18(21)25)34(32,33)12-11-29-9-7-26-8-10-29/h2-6,13-14,26H,7-12H2,1H3
InChIKeyFHZXMPMXZWPREZ-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.12
Rot. Bonds6

About (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone

(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone (PubChem CID 162665336) has the molecular formula C23H23F2N5O3S and a molecular weight of 487.53 g/mol. Its IUPAC name is (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone
PubChem CID162665336
Molecular FormulaC23H23F2N5O3S
Molecular Weight487.53 g/mol
Exact Mass487.15
IUPAC Name(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone
SMILESCn1c(C(=O)c2cn(S(=O)(=O)CCN3CCNCC3)c3c(F)cccc23)nc2ccc(F)cc21
InChIInChI=1S/C23H23F2N5O3S/c1-28-20-13-15(24)5-6-19(20)27-23(28)22(31)17-14-30(21-16(17)3-2-4-18(21)25)34(32,33)12-11-29-9-7-26-8-10-29/h2-6,13-14,26H,7-12H2,1H3
InChIKeyFHZXMPMXZWPREZ-UHFFFAOYSA-N
XLogP2.12
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Plx4032
CID 53438230
N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507859
1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507883
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-imidazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507893
PCSK9 modulator-4
CID 154626627
1H-Indole-1-carboxamide, 4-ethynyl-3-(3-fluoro-4-((2-methyl-1H-imidazo(4,5-c)pyridin-1-yl)methyl)benzoyl)-N-methyl-
CID 154121
(1-Butyl-7-fluoroindol-3-yl)-(6-fluoro-1-methylbenzimidazol-2-yl)methanone
CID 162666156
(6-Fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-morpholin-4-ylethylsulfonyl)indol-3-yl]methanone
CID 162675543
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507916
8-{4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl}-3-methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione
CID 658200
4-Fluoro-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10551723
[6-(4-Fluoro-phenyl)-1H-indol-3-yl]-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-phenyl]-methanone
CID 10623837

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone?
The IUPAC name of (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone (CID 162665336) is (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone.
What is the SMILES notation for (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone?
The canonical SMILES for (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone is Cn1c(C(=O)c2cn(S(=O)(=O)CCN3CCNCC3)c3c(F)cccc23)nc2ccc(F)cc21.
What is the InChIKey of (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone?
The InChIKey is FHZXMPMXZWPREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3S/c1-28-20-13-15(24)5-6-19(20)27-23(28)22(31)17-14-30(21-16(17)3-2-4-18(21)25)34(32,33)12-11-29-9-7-26-8-10-29/h2-6,13-14,26H,7-12H2,1H3.
What are the key properties of (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone?
(6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone has a molecular weight of 487.53 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone is sourced from PubChem (CID 162665336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).