[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C26H31Cl2FN4O2 — CID 142593249

IUPAC[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCCCn1c(C)c(Cl)c2cc(C(=O)N3CCN(CCO)CC3)cc(NCc3ccc(F)cc3Cl)c21
InChIInChI=1S/C26H31Cl2FN4O2/c1-3-6-33-17(2)24(28)21-13-19(26(35)32-9-7-31(8-10-32)11-12-34)14-23(25(21)33)30-16-18-4-5-20(29)15-22(18)27/h4-5,13-15,30,34H,3,6-12,16H2,1-2H3
InChIKeyQWOSLOXSLWRHSX-UHFFFAOYSA-N
MW521.46 g/mol
LogP5.17
Rot. Bonds8

About [3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 142593249) has the molecular formula C26H31Cl2FN4O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is [3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID142593249
Molecular FormulaC26H31Cl2FN4O2
Molecular Weight521.46 g/mol
Exact Mass520.18
IUPAC Name[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCCCn1c(C)c(Cl)c2cc(C(=O)N3CCN(CCO)CC3)cc(NCc3ccc(F)cc3Cl)c21
InChIInChI=1S/C26H31Cl2FN4O2/c1-3-6-33-17(2)24(28)21-13-19(26(35)32-9-7-31(8-10-32)11-12-34)14-23(25(21)33)30-16-18-4-5-20(29)15-22(18)27/h4-5,13-15,30,34H,3,6-12,16H2,1-2H3
InChIKeyQWOSLOXSLWRHSX-UHFFFAOYSA-N
XLogP5.17
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593138
[3-chloro-7-[(4-fluoro-2-methylphenyl)methylamino]-2-methyl-1H-indol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 142593341
[7-[(2-chloro-4-fluorophenyl)methylamino]-2,3-dimethyl-1H-indol-5-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 142593197
(4-ethylpiperazin-1-yl)-[7-[(4-fluorophenyl)methylamino]-2,3-dimethyl-1-prop-2-enylindol-5-yl]methanone
CID 142593146
[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindol-5-yl]-piperazin-1-ylmethanone
CID 142593179
2-[4-[7-[(4-fluorophenyl)methylamino]-1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetamide
CID 142593117
2,2,2-trifluoroethyl 2-[4-[1-(cyclopropylmethyl)-7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethylindole-5-carbonyl]piperazin-1-yl]acetate
CID 142593082
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
(3-amino-4,5-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093236
1-[4-[2-(2-chloro-4-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 136537667
N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 39008817
(3-amino-5-fluoro-4-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60862196

Frequently Asked Questions

What is the IUPAC name of [3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 142593249) is [3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CCCn1c(C)c(Cl)c2cc(C(=O)N3CCN(CCO)CC3)cc(NCc3ccc(F)cc3Cl)c21.
What is the InChIKey of [3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is QWOSLOXSLWRHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2FN4O2/c1-3-6-33-17(2)24(28)21-13-19(26(35)32-9-7-31(8-10-32)11-12-34)14-23(25(21)33)30-16-18-4-5-20(29)15-22(18)27/h4-5,13-15,30,34H,3,6-12,16H2,1-2H3.
What are the key properties of [3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 521.46 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-7-[(2-chloro-4-fluorophenyl)methylamino]-2-methyl-1-propylindol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 142593249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).